N-[(1-hydroxycyclohexyl)methyl]-1-[(2-methoxyphenyl)methyl]-6-oxopiperidine-3-carboxamide

• ChemBase编号: 720766
• 分子式: C21H30N2O4
• 平均质量: 374.4739
• 单一同位素质量: 374.22055745
• SMILES: N1(C(=O)CCC(C(=O)NCC2(O)CCCCC2)C1)Cc1c(OC)cccc1
• Canonical SMILES: COc1ccccc1CN1CC(CCC1=O)C(=O)NCC1(O)CCCCC1
• InChI: InChI=1S/C21H30N2O4/c1-27-18-8-4-3-7-16(18)13-23-14-17(9-10-19(23)24)20(25)22-15-21(26)11-5-2-6-12-21/h3-4,7-8,17,26H,2,5-6,9-15H2,1H3,(H,22,25)
• InChIKey: JNDCUWHAFARIFN-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N-[(1-hydroxycyclohexyl)methyl]-1-[(2-methoxyphenyl)methyl]-6-oxopiperidine-3-carboxamide
• IUPAC传统名: N-[(1-hydroxycyclohexyl)methyl]-1-[(2-methoxyphenyl)methyl]-6-oxopiperidine-3-carboxamide
• 别名: N-[(1-hydroxycyclohexyl)methyl]-1-(2-methoxybenzyl)-6-oxo-3-piperidinecarboxamide

理论计算性质

JChem

• Acid pKa: 14.371764
• 质子受体: 4
• 质子供体: 2
• LogD (pH = 5.5): 1.4837598
• LogD (pH = 7.4): 1.4837599
• Log P: 1.48376
• 摩尔折射率: 102.8323 cm^3
• 极化性: 40.21675 Å^3
• 极化表面积: 78.87 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: 4
• 质子供体: 2
• Log P: 2.12
• LOG S: -3.48
• 极化表面积: 78.87 Å^2
• 可自由旋转的化学键: 5