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

• ChemBase编号: 863243
• 分子式: C19H22ClN3O2
• 平均质量: 359.84988
• 单一同位素质量: 359.14005464
• SMILES: C(=O)(N1CCN(c2c(cncc2)C)CCC1)C(c1ccc(cc1)Cl)O
• Canonical SMILES: Clc1ccc(cc1)C(C(=O)N1CCCN(CC1)c1ccncc1C)O
• InChI: InChI=1S/C19H22ClN3O2/c1-14-13-21-8-7-17(14)22-9-2-10-23(12-11-22)19(25)18(24)15-3-5-16(20)6-4-15/h3-8,13,18,24H,2,9-12H2,1H3
• InChIKey: FOFHJUKECZHVQD-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 12.411452
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): 1.2497727
• LogD (pH = 7.4): 1.309974
• Log P: 2.2342384
• 摩尔折射率: 99.4225 cm^3
• 极化性: 37.7819 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