1-methyl-N-[3-(3-methylbenzamido)phenyl]piperidine-2-carboxamide

• ChemBase编号: 717234
• 分子式: C21H25N3O2
• 平均质量: 351.4421
• 单一同位素质量: 351.19467706
• SMILES: C(=O)(Nc1cc(NC(=O)c2cc(ccc2)C)ccc1)C1N(C)CCCC1
• Canonical SMILES: Cc1cccc(c1)C(=O)Nc1cccc(c1)NC(=O)C1CCCCN1C
• InChI: InChI=1S/C21H25N3O2/c1-15-7-5-8-16(13-15)20(25)22-17-9-6-10-18(14-17)23-21(26)19-11-3-4-12-24(19)2/h5-10,13-14,19H,3-4,11-12H2,1-2H3,(H,22,25)(H,23,26)
• InChIKey: DLGZXGAAEGQZQG-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 1-methyl-N-[3-(3-methylbenzamido)phenyl]piperidine-2-carboxamide
• IUPAC传统名: 1-methyl-N-[3-(3-methylbenzamido)phenyl]piperidine-2-carboxamide
• 别名: 1-methyl-N-{3-[(3-methylbenzoyl)amino]phenyl}piperidine-2-carboxamide

理论计算性质

JChem

• Acid pKa: 13.062632
• 质子受体: 3
• 质子供体: 2
• LogD (pH = 5.5): 1.9808512
• LogD (pH = 7.4): 3.5204015
• Log P: 3.7700832
• 摩尔折射率: 106.812 cm^3
• 极化性: 39.58709 Å^3
• 极化表面积: 61.44 Å^2
• 可自由旋转的化学键: 4
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 3
• 质子供体: 2
• Log P: 3.41
• LOG S: -4.68
• 极化表面积: 61.44 Å^2
• 可自由旋转的化学键: 4