2-(2-chlorophenyl)-2-hydroxy-1-[4-(pyridin-3-ylmethyl)-1,4-diazepan-1-yl]ethan-1-one

• ChemBase编号: 673785
• 分子式: C19H22ClN3O2
• 平均质量: 359.84988
• 单一同位素质量: 359.14005464
• SMILES: C(=O)(C(c1c(Cl)cccc1)O)N1CCN(Cc2cnccc2)CCC1
• Canonical SMILES: O=C(C(c1ccccc1Cl)O)N1CCCN(CC1)Cc1cccnc1
• InChI: InChI=1S/C19H22ClN3O2/c20-17-7-2-1-6-16(17)18(24)19(25)23-10-4-9-22(11-12-23)14-15-5-3-8-21-13-15/h1-3,5-8,13,18,24H,4,9-12,14H2
• InChIKey: ZDWGVJGZUCDQLU-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 2-(2-chlorophenyl)-2-hydroxy-1-[4-(pyridin-3-ylmethyl)-1,4-diazepan-1-yl]ethan-1-one
• IUPAC传统名: 2-(2-chlorophenyl)-2-hydroxy-1-[4-(pyridin-3-ylmethyl)-1,4-diazepan-1-yl]ethanone
• 别名: 1-(2-chlorophenyl)-2-oxo-2-[4-(3-pyridinylmethyl)-1,4-diazepan-1-yl]ethanol

理论计算性质

JChem

• Acid pKa: 12.245798
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): -0.17971833
• LogD (pH = 7.4): 1.3287046
• Log P: 1.5541699
• 摩尔折射率: 98.4954 cm^3
• 极化性: 38.246197 Å^3
• 极化表面积: 56.67 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: 4
• 质子供体: 1
• Log P: 1.69
• LOG S: -1.97
• 极化表面积: 56.67 Å^2
• 可自由旋转的化学键: 4