2-(7-chloro-2,3-dihydro-1,4-benzodioxin-6-yl)-1-[3-(1-methyl-1H-imidazol-2-yl)piperidin-1-yl]ethan-1-one

• ChemBase编号: 671879
• 分子式: C19H22ClN3O3
• 平均质量: 375.84928
• 单一同位素质量: 375.13496926
• SMILES: c1(C2CN(C(=O)Cc3c(cc4c(c3)OCCO4)Cl)CCC2)n(ccn1)C
• Canonical SMILES: O=C(N1CCCC(C1)c1nccn1C)Cc1cc2OCCOc2cc1Cl
• InChI: InChI=1S/C19H22ClN3O3/c1-22-6-4-21-19(22)13-3-2-5-23(12-13)18(24)10-14-9-16-17(11-15(14)20)26-8-7-25-16/h4,6,9,11,13H,2-3,5,7-8,10,12H2,1H3
• InChIKey: SNZMADDZHDWBAY-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 2-(7-chloro-2,3-dihydro-1,4-benzodioxin-6-yl)-1-[3-(1-methyl-1H-imidazol-2-yl)piperidin-1-yl]ethan-1-one
• IUPAC传统名: 2-(7-chloro-2,3-dihydro-1,4-benzodioxin-6-yl)-1-[3-(1-methylimidazol-2-yl)piperidin-1-yl]ethanone
• 别名: 1-[(7-chloro-2,3-dihydro-1,4-benzodioxin-6-yl)acetyl]-3-(1-methyl-1H-imidazol-2-yl)piperidine

理论计算性质

JChem

• 质子受体: 4
• 质子供体: 0
• LogD (pH = 5.5): 1.3400772
• LogD (pH = 7.4): 1.9916764
• Log P: 2.0224612
• 摩尔折射率: 98.6778 cm^3
• 极化性: 38.08478 Å^3
• 极化表面积: 56.59 Å^2
• 可自由旋转的化学键: 3
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 4
• 质子供体: 0
• Log P: 2.21
• LOG S: -3.83
• 极化表面积: 56.59 Å^2
• 可自由旋转的化学键: 3