1-[3-(3-methylphenyl)benzoyl]-4-[2-(piperidin-1-yl)ethyl]-1,4-diazepan-5-one

• ChemBase编号: 721657
• 分子式: C26H33N3O2
• 平均质量: 419.55912
• 单一同位素质量: 419.25727731
• SMILES: C(=O)(N1CCC(=O)N(CC1)CCN1CCCCC1)c1cc(c2cc(ccc2)C)ccc1
• Canonical SMILES: Cc1cccc(c1)c1cccc(c1)C(=O)N1CCC(=O)N(CC1)CCN1CCCCC1
• InChI: InChI=1S/C26H33N3O2/c1-21-7-5-8-22(19-21)23-9-6-10-24(20-23)26(31)29-14-11-25(30)28(17-18-29)16-15-27-12-3-2-4-13-27/h5-10,19-20H,2-4,11-18H2,1H3
• InChIKey: XOINFHUEXFGXBC-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 1-[3-(3-methylphenyl)benzoyl]-4-[2-(piperidin-1-yl)ethyl]-1,4-diazepan-5-one
• IUPAC传统名: 1-[3-(3-methylphenyl)benzoyl]-4-[2-(piperidin-1-yl)ethyl]-1,4-diazepan-5-one
• 别名: 1-[(3'-methyl-3-biphenylyl)carbonyl]-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): 0.6443207
• LogD (pH = 7.4): 2.4021668
• Log P: 3.4847763
• 摩尔折射率: 125.6989 cm^3
• 极化性: 49.275818 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: 4.53
• LOG S: -3.31
• 极化表面积: 43.86 Å^2
• 可自由旋转的化学键: 5