1-cyclohexyl-3-(cyclopropylmethyl)-5-(4-hydroxypiperidine-1-carbonyl)-2,3-dihydro-1H-1,3-benzodiazol-2-one

• ChemBase编号: 406376
• 分子式: C23H31N3O3
• 平均质量: 397.51054
• 单一同位素质量: 397.23654187
• SMILES: c1(=O)n(c2c(n1C1CCCCC1)ccc(C(=O)N1CCC(CC1)O)c2)CC1CC1
• Canonical SMILES: OC1CCN(CC1)C(=O)c1ccc2c(c1)n(CC1CC1)c(=O)n2C1CCCCC1
• InChI: InChI=1S/C23H31N3O3/c27-19-10-12-24(13-11-19)22(28)17-8-9-20-21(14-17)25(15-16-6-7-16)23(29)26(20)18-4-2-1-3-5-18/h8-9,14,16,18-19,27H,1-7,10-13,15H2
• InChIKey: UVRZOJFDEVXZJG-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 1-cyclohexyl-3-(cyclopropylmethyl)-5-(4-hydroxypiperidine-1-carbonyl)-2,3-dihydro-1H-1,3-benzodiazol-2-one
• IUPAC传统名: 1-cyclohexyl-3-(cyclopropylmethyl)-5-(4-hydroxypiperidine-1-carbonyl)-1,3-benzodiazol-2-one
• 别名: 1-cyclohexyl-3-(cyclopropylmethyl)-5-[(4-hydroxypiperidin-1-yl)carbonyl]-1,3-dihydro-2H-benzimidazol-2-one

理论计算性质

JChem

• Acid pKa: 15.177556
• 质子受体: 3
• 质子供体: 1
• LogD (pH = 5.5): 2.4313078
• LogD (pH = 7.4): 2.431308
• Log P: 2.431308
• 摩尔折射率: 111.7789 cm^3
• 极化性: 42.658237 Å^3
• 极化表面积: 64.09 Å^2
• 可自由旋转的化学键: 4
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 3
• 质子供体: 1
• Log P: 2.29
• LOG S: -5.15
• 极化表面积: 67.47 Å^2
• 可自由旋转的化学键: 4