1-[2-(2-methylphenyl)acetyl]-4-[2-(piperidin-1-yl)ethyl]-1,4-diazepan-5-one

• ChemBase编号: 732149
• 分子式: C21H31N3O2
• 平均质量: 357.48974
• 单一同位素质量: 357.24162725
• SMILES: C(=O)(N1CCC(=O)N(CC1)CCN1CCCCC1)Cc1c(C)cccc1
• Canonical SMILES: O=C(N1CCC(=O)N(CC1)CCN1CCCCC1)Cc1ccccc1C
• InChI: InChI=1S/C21H31N3O2/c1-18-7-3-4-8-19(18)17-21(26)23-12-9-20(25)24(16-15-23)14-13-22-10-5-2-6-11-22/h3-4,7-8H,2,5-6,9-17H2,1H3
• InChIKey: VHAALBMWDFOTQR-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 1-[2-(2-methylphenyl)acetyl]-4-[2-(piperidin-1-yl)ethyl]-1,4-diazepan-5-one
• IUPAC传统名: 1-[2-(2-methylphenyl)acetyl]-4-[2-(piperidin-1-yl)ethyl]-1,4-diazepan-5-one
• 别名: 1-[(2-methylphenyl)acetyl]-4-[2-(1-piperidinyl)ethyl]-1,4-diazepan-5-one

理论计算性质

JChem

• 质子受体: 3
• 质子供体: 0
• LogD (pH = 5.5): -1.0227392
• LogD (pH = 7.4): 0.7351069
• Log P: 1.8177162
• 摩尔折射率: 104.6141 cm^3
• 极化性: 40.35841 Å^3
• 极化表面积: 43.86 Å^2
• 可自由旋转的化学键: 5
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 3
• 质子供体: 0
• Log P: 2.72
• LOG S: -1.01
• 极化表面积: 43.86 Å^2
• 可自由旋转的化学键: 5