1-({4-[(2,6-dimethylphenyl)carbamoyl]phenyl}methyl)piperidine-4-carboxamide

• ChemBase编号: 493313
• 分子式: C22H27N3O2
• 平均质量: 365.46868
• 单一同位素质量: 365.21032712
• SMILES: N(C(=O)c1ccc(CN2CCC(C(=O)N)CC2)cc1)c1c(cccc1C)C
• Canonical SMILES: O=C(c1ccc(cc1)CN1CCC(CC1)C(=O)N)Nc1c(C)cccc1C
• InChI: InChI=1S/C22H27N3O2/c1-15-4-3-5-16(2)20(15)24-22(27)19-8-6-17(7-9-19)14-25-12-10-18(11-13-25)21(23)26/h3-9,18H,10-14H2,1-2H3,(H2,23,26)(H,24,27)
• InChIKey: RSVLQKSCVRCVGD-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 1-({4-[(2,6-dimethylphenyl)carbamoyl]phenyl}methyl)piperidine-4-carboxamide
• IUPAC传统名: 1-({4-[(2,6-dimethylphenyl)carbamoyl]phenyl}methyl)piperidine-4-carboxamide
• 别名: 1-(4-{[(2,6-dimethylphenyl)amino]carbonyl}benzyl)piperidine-4-carboxamide

理论计算性质

JChem

• Acid pKa: 14.330302
• 质子受体: 3
• 质子供体: 2
• LogD (pH = 5.5): 0.3518458
• LogD (pH = 7.4): 2.0849144
• Log P: 3.2995381
• 摩尔折射率: 110.4207 cm^3
• 极化性: 41.362152 Å^3
• 极化表面积: 75.43 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: 2
• Log P: 0.94
• LOG S: -2.67
• 极化表面积: 75.43 Å^2
• 可自由旋转的化学键: 5