3-{[(3,5-dimethoxyphenyl)formamido]methyl}-N-(2,6-dimethylphenyl)piperidine-1-carboxamide

• ChemBase编号: 583745
• 分子式: C24H31N3O4
• 平均质量: 425.52064
• 单一同位素质量: 425.23145649
• SMILES: C(=O)(Nc1c(cccc1C)C)N1CC(CNC(=O)c2cc(cc(c2)OC)OC)CCC1
• Canonical SMILES: COc1cc(OC)cc(c1)C(=O)NCC1CCCN(C1)C(=O)Nc1c(C)cccc1C
• InChI: InChI=1S/C24H31N3O4/c1-16-7-5-8-17(2)22(16)26-24(29)27-10-6-9-18(15-27)14-25-23(28)19-11-20(30-3)13-21(12-19)31-4/h5,7-8,11-13,18H,6,9-10,14-15H2,1-4H3,(H,25,28)(H,26,29)
• InChIKey: URMYUHRJQSBKTB-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 3-{[(3,5-dimethoxyphenyl)formamido]methyl}-N-(2,6-dimethylphenyl)piperidine-1-carboxamide
• IUPAC传统名: 3-{[(3,5-dimethoxyphenyl)formamido]methyl}-N-(2,6-dimethylphenyl)piperidine-1-carboxamide
• 别名: 3-{[(3,5-dimethoxybenzoyl)amino]methyl}-N-(2,6-dimethylphenyl)-1-piperidinecarboxamide

理论计算性质

JChem

• Acid pKa: 13.66194
• 质子受体: 4
• 质子供体: 2
• LogD (pH = 5.5): 3.422619
• LogD (pH = 7.4): 3.422619
• Log P: 3.4226193
• 摩尔折射率: 122.6152 cm^3
• 极化性: 45.821976 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: 2.11
• LOG S: -5.55
• 极化表面积: 79.9 Å^2
• 可自由旋转的化学键: 4