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

• ChemBase编号: 855733
• 分子式: C19H22ClN3O2
• 平均质量: 359.84988
• 单一同位素质量: 359.14005464
• SMILES: C(=O)(N1CCN(c2cc(ncc2)C)CCC1)C(c1cc(Cl)ccc1)O
• Canonical SMILES: Clc1cccc(c1)C(C(=O)N1CCCN(CC1)c1ccnc(c1)C)O
• InChI: InChI=1S/C19H22ClN3O2/c1-14-12-17(6-7-21-14)22-8-3-9-23(11-10-22)19(25)18(24)15-4-2-5-16(20)13-15/h2,4-7,12-13,18,24H,3,8-11H2,1H3
• InChIKey: WLJJJOBLBKQIBZ-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 2-(3-chlorophenyl)-2-hydroxy-1-[4-(2-methylpyridin-4-yl)-1,4-diazepan-1-yl]ethan-1-one
• IUPAC传统名: 2-(3-chlorophenyl)-2-hydroxy-1-[4-(2-methylpyridin-4-yl)-1,4-diazepan-1-yl]ethanone
• 别名: 1-(3-chlorophenyl)-2-[4-(2-methyl-4-pyridinyl)-1,4-diazepan-1-yl]-2-oxoethanol

理论计算性质

JChem

• Acid pKa: 12.368396
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): 0.40425062
• LogD (pH = 7.4): 0.59919894
• Log P: 1.8521872
• 摩尔折射率: 98.9728 cm^3
• 极化性: 37.78286 Å^3
• 极化表面积: 56.67 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: 3
• 质子供体: 1
• Log P: 2.54
• LOG S: -3.99
• 极化表面积: 56.67 Å^2
• 可自由旋转的化学键: 3