1-[1-(4-oxo-4-{4-[4-(2-oxo-2,3-dihydro-1H-1,3-benzodiazol-1-yl)-1,2,3,6-tetrahydropyridin-1-yl]phenyl}butyl)-1,2,3,6-tetrahydropyridin-4-yl]-2,3-dihydro-1H-1,3-benzodiazol-2-one

• ChemBase编号: 166298
• 分子式: C34H34N6O3
• 平均质量: 574.67216
• 单一同位素质量: 574.26923898
• SMILES: c1ccc2c(c1)n(c(=O)[nH]2)C1=CCN(CC1)CCCC(=O)c1ccc(cc1)N1CCC(=CC1)n1c2c(cccc2)[nH]c1=O
• Canonical SMILES: O=C(c1ccc(cc1)N1CCC(=CC1)n1c(=O)[nH]c2c1cccc2)CCCN1CCC(=CC1)n1c(=O)[nH]c2c1cccc2
• InChI: InChI=1S/C34H34N6O3/c41-32(10-5-19-37-20-15-26(16-21-37)39-30-8-3-1-6-28(30)35-33(39)42)24-11-13-25(14-12-24)38-22-17-27(18-23-38)40-31-9-4-2-7-29(31)36-34(40)43/h1-4,6-9,11-15,17H,5,10,16,18-23H2,(H,35,42)(H,36,43)
• InChIKey: RGLNQNYCUFRGNZ-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 1-[1-(4-oxo-4-{4-[4-(2-oxo-2,3-dihydro-1H-1,3-benzodiazol-1-yl)-1,2,3,6-tetrahydropyridin-1-yl]phenyl}butyl)-1,2,3,6-tetrahydropyridin-4-yl]-2,3-dihydro-1H-1,3-benzodiazol-2-one
• IUPAC传统名: 1-[1-(4-oxo-4-{4-[4-(2-oxo-3H-1,3-benzodiazol-1-yl)-3,6-dihydro-2H-pyridin-1-yl]phenyl}butyl)-3,6-dihydro-2H-pyridin-4-yl]-3H-1,3-benzodiazol-2-one
• 别名: 1-[1-[4-[4-[4-(2-Oxo-2,3-dihydro-1H-benzimidazol-1-yl)-3,6-dihydropyridin-1(2H)-yl]-1-oxobutyl]phenyl]-1,2,3,6-tetrahydro-4-pyridinyl]-1,3-dihydro-2H-benzimidazol-2-one; Droperidol Impurity E; 4-Desfluoro-4-[4-(2-Oxo-2,3-dihydro-1H-benzimidazol-1-yl)-3,6-dihydropyridin-1(2H)-yl] Droperidol

登记号

• PubChem SID: 162260431
• PubChem CID: 71315675

理论计算性质

• Acid pKa: 12.415277
• 质子受体: 5
• 质子供体: 2
• LogD (pH = 5.5): 2.5673594
• LogD (pH = 7.4): 3.8021069
• Log P: 3.9030902
• 摩尔折射率: 173.6862 cm^3
• 极化性: 62.935158 Å^3
• 极化表面积: 88.23 Å^2
• 可自由旋转的化学键: 8
• 里宾斯基五规则: false

详细说明

Toronto Research Chemicals - D290060

An impurity of Droperidol (D679500)