2-(2-methylphenyl)-N-[(1-methylpiperidin-3-yl)methyl]benzamide

• ChemBase编号: 844026
• 分子式: C21H26N2O
• 平均质量: 322.44394
• 单一同位素质量: 322.20451346
• SMILES: c1(c(C(=O)NCC2CN(CCC2)C)cccc1)c1c(C)cccc1
• Canonical SMILES: CN1CCCC(C1)CNC(=O)c1ccccc1c1ccccc1C
• InChI: InChI=1S/C21H26N2O/c1-16-8-3-4-10-18(16)19-11-5-6-12-20(19)21(24)22-14-17-9-7-13-23(2)15-17/h3-6,8,10-12,17H,7,9,13-15H2,1-2H3,(H,22,24)
• InChIKey: WTULYTLDLHBBGN-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 2-(2-methylphenyl)-N-[(1-methylpiperidin-3-yl)methyl]benzamide
• IUPAC传统名: 2-(2-methylphenyl)-N-[(1-methylpiperidin-3-yl)methyl]benzamide
• 别名: 2'-methyl-N-[(1-methylpiperidin-3-yl)methyl]biphenyl-2-carboxamide

理论计算性质

JChem

• Acid pKa: 15.4817095
• 质子受体: 2
• 质子供体: 1
• LogD (pH = 5.5): 0.5869929
• LogD (pH = 7.4): 2.2222774
• Log P: 3.7371726
• 摩尔折射率: 100.3808 cm^3
• 极化性: 39.646423 Å^3
• 极化表面积: 32.34 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: 2
• 质子供体: 1
• Log P: 3.61
• LOG S: -4.63
• 极化表面积: 32.34 Å^2
• 可自由旋转的化学键: 4