N-cyclohexyl-3-{[(3,5-dimethoxyphenyl)formamido]methyl}piperidine-1-carboxamide

• ChemBase编号: 375240
• 分子式: C22H33N3O4
• 平均质量: 403.51512
• 单一同位素质量: 403.24710655
• SMILES: C(=O)(N1CC(CNC(=O)c2cc(cc(c2)OC)OC)CCC1)NC1CCCCC1
• Canonical SMILES: COc1cc(OC)cc(c1)C(=O)NCC1CCCN(C1)C(=O)NC1CCCCC1
• InChI: InChI=1S/C22H33N3O4/c1-28-19-11-17(12-20(13-19)29-2)21(26)23-14-16-7-6-10-25(15-16)22(27)24-18-8-4-3-5-9-18/h11-13,16,18H,3-10,14-15H2,1-2H3,(H,23,26)(H,24,27)
• InChIKey: RLGYFGRQURKXFC-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N-cyclohexyl-3-{[(3,5-dimethoxyphenyl)formamido]methyl}piperidine-1-carboxamide
• IUPAC传统名: N-cyclohexyl-3-{[(3,5-dimethoxyphenyl)formamido]methyl}piperidine-1-carboxamide
• 别名: N-cyclohexyl-3-{[(3,5-dimethoxybenzoyl)amino]methyl}-1-piperidinecarboxamide

理论计算性质

JChem

• Acid pKa: 14.148094
• 质子受体: 4
• 质子供体: 2
• LogD (pH = 5.5): 2.1774771
• LogD (pH = 7.4): 2.1774786
• Log P: 2.1774786
• 摩尔折射率: 111.9886 cm^3
• 极化性: 43.044502 Å^3
• 极化表面积: 79.9 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: 3.2
• LOG S: -5.62
• 极化表面积: 79.9 Å^2
• 可自由旋转的化学键: 4