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

• ChemBase编号: 386486
• 分子式: C20H25N3O3
• 平均质量: 355.4308
• 单一同位素质量: 355.18959168
• SMILES: C(=O)(N1CCN(c2c(cncc2)C)CCC1)C(c1ccc(cc1)OC)O
• Canonical SMILES: COc1ccc(cc1)C(C(=O)N1CCCN(CC1)c1ccncc1C)O
• InChI: InChI=1S/C20H25N3O3/c1-15-14-21-9-8-18(15)22-10-3-11-23(13-12-22)20(25)19(24)16-4-6-17(26-2)7-5-16/h4-9,14,19,24H,3,10-13H2,1-2H3
• InChIKey: GSFVRLDSHCXIIT-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 12.458125
• 质子受体: 5
• 质子供体: 1
• LogD (pH = 5.5): 0.48805672
• LogD (pH = 7.4): 0.5482577
• Log P: 1.4725224
• 摩尔折射率: 101.0809 cm^3
• 极化性: 38.42867 Å^3
• 极化表面积: 65.9 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: 1.86
• LOG S: -3.38
• 极化表面积: 65.9 Å^2
• 可自由旋转的化学键: 4