N-[3-(2-methoxybenzamido)phenyl]-1-methylpiperidine-3-carboxamide

• ChemBase编号: 637713
• 分子式: C21H25N3O3
• 平均质量: 367.4415
• 单一同位素质量: 367.18959168
• SMILES: C(=O)(c1c(OC)cccc1)Nc1cc(NC(=O)C2CN(CCC2)C)ccc1
• Canonical SMILES: COc1ccccc1C(=O)Nc1cccc(c1)NC(=O)C1CCCN(C1)C
• InChI: InChI=1S/C21H25N3O3/c1-24-12-6-7-15(14-24)20(25)22-16-8-5-9-17(13-16)23-21(26)18-10-3-4-11-19(18)27-2/h3-5,8-11,13,15H,6-7,12,14H2,1-2H3,(H,22,25)(H,23,26)
• InChIKey: GBPMUWIETNZNKL-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N-[3-(2-methoxybenzamido)phenyl]-1-methylpiperidine-3-carboxamide
• IUPAC传统名: N-[3-(2-methoxybenzamido)phenyl]-1-methylpiperidine-3-carboxamide
• 别名: N-{3-[(2-methoxybenzoyl)amino]phenyl}-1-methylpiperidine-3-carboxamide

理论计算性质

JChem

• Acid pKa: 13.011172
• 质子受体: 4
• 质子供体: 2
• LogD (pH = 5.5): -0.42092368
• LogD (pH = 7.4): 1.1651852
• Log P: 2.787703
• 摩尔折射率: 108.49 cm^3
• 极化性: 40.339176 Å^3
• 极化表面积: 70.67 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: 4
• 质子供体: 2
• Log P: 2.58
• LOG S: -4.08
• 极化表面积: 70.67 Å^2
• 可自由旋转的化学键: 5