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

• ChemBase编号: 517141
• 分子式: C21H26N2O
• 平均质量: 322.44394
• 单一同位素质量: 322.20451346
• SMILES: C(=O)(c1c(c2ccccc2)cccc1)N(CC1CN(CCC1)C)C
• Canonical SMILES: CN1CCCC(C1)CN(C(=O)c1ccccc1c1ccccc1)C
• InChI: InChI=1S/C21H26N2O/c1-22-14-8-9-17(15-22)16-23(2)21(24)20-13-7-6-12-19(20)18-10-4-3-5-11-18/h3-7,10-13,17H,8-9,14-16H2,1-2H3
• InChIKey: MQDMFVFAOQUSSZ-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• 质子受体: 2
• 质子供体: 0
• LogD (pH = 5.5): 0.3041026
• LogD (pH = 7.4): 1.9443226
• Log P: 3.4474273
• 摩尔折射率: 100.2363 cm^3
• 极化性: 39.727985 Å^3
• 极化表面积: 23.55 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: 0
• Log P: 2.72
• LOG S: -3.87
• 极化表面积: 23.55 Å^2
• 可自由旋转的化学键: 4