4-[(2-methylphenyl)methyl]-1-[4-(piperidin-1-yl)benzoyl]-1,4-diazepan-5-one

• ChemBase编号: 522427
• 分子式: C25H31N3O2
• 平均质量: 405.53254
• 单一同位素质量: 405.24162725
• SMILES: N1(C(=O)CCN(C(=O)c2ccc(N3CCCCC3)cc2)CC1)Cc1c(C)cccc1
• Canonical SMILES: O=C(c1ccc(cc1)N1CCCCC1)N1CCC(=O)N(CC1)Cc1ccccc1C
• InChI: InChI=1S/C25H31N3O2/c1-20-7-3-4-8-22(20)19-28-18-17-27(16-13-24(28)29)25(30)21-9-11-23(12-10-21)26-14-5-2-6-15-26/h3-4,7-12H,2,5-6,13-19H2,1H3
• InChIKey: NOSWBAHSNUDOAP-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 4-[(2-methylphenyl)methyl]-1-[4-(piperidin-1-yl)benzoyl]-1,4-diazepan-5-one
• IUPAC传统名: 4-[(2-methylphenyl)methyl]-1-[4-(piperidin-1-yl)benzoyl]-1,4-diazepan-5-one
• 别名: 4-(2-methylbenzyl)-1-[4-(1-piperidinyl)benzoyl]-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): 3.6366358
• LogD (pH = 7.4): 3.651234
• Log P: 3.6514235
• 摩尔折射率: 121.5848 cm^3
• 极化性: 45.663616 Å^3
• 极化表面积: 43.86 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: 2
• 质子供体: 0
• Log P: 4.46
• LOG S: -4.42
• 极化表面积: 43.86 Å^2
• 可自由旋转的化学键: 4