3-methyl-N-[(1-methylpiperidin-4-yl)methyl]-N-(2-phenylethyl)benzamide

• ChemBase编号: 392830
• 分子式: C23H30N2O
• 平均质量: 350.4971
• 单一同位素质量: 350.23581359
• SMILES: C(=O)(N(CC1CCN(CC1)C)CCc1ccccc1)c1cc(ccc1)C
• Canonical SMILES: CN1CCC(CC1)CN(C(=O)c1cccc(c1)C)CCc1ccccc1
• InChI: InChI=1S/C23H30N2O/c1-19-7-6-10-22(17-19)23(26)25(16-13-20-8-4-3-5-9-20)18-21-11-14-24(2)15-12-21/h3-10,17,21H,11-16,18H2,1-2H3
• InChIKey: VITPZDDWXMQLDD-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 3-methyl-N-[(1-methylpiperidin-4-yl)methyl]-N-(2-phenylethyl)benzamide
• IUPAC传统名: 3-methyl-N-[(1-methylpiperidin-4-yl)methyl]-N-(2-phenylethyl)benzamide
• 别名: 3-methyl-N-[(1-methyl-4-piperidinyl)methyl]-N-(2-phenylethyl)benzamide

理论计算性质

JChem

• 质子受体: 2
• 质子供体: 0
• LogD (pH = 5.5): 1.1083757
• LogD (pH = 7.4): 2.7229235
• Log P: 4.2852006
• 摩尔折射率: 109.6077 cm^3
• 极化性: 41.93244 Å^3
• 极化表面积: 23.55 Å^2
• 可自由旋转的化学键: 6
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 2
• 质子供体: 0
• Log P: 3.88
• LOG S: -4.25
• 极化表面积: 23.55 Å^2
• 可自由旋转的化学键: 6