1-({3-[(2,4,6-trimethylphenyl)carbamoyl]phenyl}methyl)piperidine-3-carboxamide

• ChemBase编号: 819884
• 分子式: C23H29N3O2
• 平均质量: 379.49526
• 单一同位素质量: 379.22597718
• SMILES: N(c1c(cc(cc1C)C)C)C(=O)c1cc(CN2CC(C(=O)N)CCC2)ccc1
• Canonical SMILES: NC(=O)C1CCCN(C1)Cc1cccc(c1)C(=O)Nc1c(C)cc(cc1C)C
• InChI: InChI=1S/C23H29N3O2/c1-15-10-16(2)21(17(3)11-15)25-23(28)19-7-4-6-18(12-19)13-26-9-5-8-20(14-26)22(24)27/h4,6-7,10-12,20H,5,8-9,13-14H2,1-3H3,(H2,24,27)(H,25,28)
• InChIKey: WECCUFPGUHJWSP-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 1-({3-[(2,4,6-trimethylphenyl)carbamoyl]phenyl}methyl)piperidine-3-carboxamide
• IUPAC传统名: 1-({3-[(2,4,6-trimethylphenyl)carbamoyl]phenyl}methyl)piperidine-3-carboxamide
• 别名: 1-{3-[(mesitylamino)carbonyl]benzyl}piperidine-3-carboxamide

理论计算性质

JChem

• Acid pKa: 14.422038
• 质子受体: 3
• 质子供体: 2
• LogD (pH = 5.5): 1.2500497
• LogD (pH = 7.4): 3.0217419
• Log P: 3.968867
• 摩尔折射率: 115.3079 cm^3
• 极化性: 43.12716 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: 2.35
• LOG S: -3.97
• 极化表面积: 75.43 Å^2
• 可自由旋转的化学键: 5