1-(cyclohexylmethyl)-N-{[4-(morpholin-4-yl)phenyl]methyl}-6-oxopiperidine-3-carboxamide

• ChemBase编号: 341071
• 分子式: C24H35N3O3
• 平均质量: 413.553
• 单一同位素质量: 413.267842
• SMILES: N1(C(=O)CCC(C(=O)NCc2ccc(N3CCOCC3)cc2)C1)CC1CCCCC1
• Canonical SMILES: O=C(C1CCC(=O)N(C1)CC1CCCCC1)NCc1ccc(cc1)N1CCOCC1
• InChI: InChI=1S/C24H35N3O3/c28-23-11-8-21(18-27(23)17-20-4-2-1-3-5-20)24(29)25-16-19-6-9-22(10-7-19)26-12-14-30-15-13-26/h6-7,9-10,20-21H,1-5,8,11-18H2,(H,25,29)
• InChIKey: KKYSKKCFUPNREB-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 1-(cyclohexylmethyl)-N-{[4-(morpholin-4-yl)phenyl]methyl}-6-oxopiperidine-3-carboxamide
• IUPAC传统名: 1-(cyclohexylmethyl)-N-{[4-(morpholin-4-yl)phenyl]methyl}-6-oxopiperidine-3-carboxamide
• 别名: 1-(cyclohexylmethyl)-N-[4-(4-morpholinyl)benzyl]-6-oxo-3-piperidinecarboxamide

理论计算性质

JChem

• Acid pKa: 15.711345
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): 2.612295
• LogD (pH = 7.4): 2.6123204
• Log P: 2.6123207
• 摩尔折射率: 118.4211 cm^3
• 极化性: 45.53765 Å^3
• 极化表面积: 61.88 Å^2
• 可自由旋转的化学键: 6
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 3
• 质子供体: 1
• Log P: 3.18
• LOG S: -4.12
• 极化表面积: 61.88 Å^2
• 可自由旋转的化学键: 6