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

• ChemBase编号: 515917
• 分子式: C24H32N2O3
• 平均质量: 396.52248
• 单一同位素质量: 396.24129289
• SMILES: C(=O)(N(CC1CN(CCC1)C)CCc1ccccc1)c1cc(c(cc1)OC)OC
• Canonical SMILES: COc1cc(ccc1OC)C(=O)N(CC1CCCN(C1)C)CCc1ccccc1
• InChI: InChI=1S/C24H32N2O3/c1-25-14-7-10-20(17-25)18-26(15-13-19-8-5-4-6-9-19)24(27)21-11-12-22(28-2)23(16-21)29-3/h4-6,8-9,11-12,16,20H,7,10,13-15,17-18H2,1-3H3
• InChIKey: ZLSMGNWJGQHIGZ-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• 质子受体: 4
• 质子供体: 0
• LogD (pH = 5.5): 0.40242928
• LogD (pH = 7.4): 2.073125
• Log P: 3.4979937
• 摩尔折射率: 117.3941 cm^3
• 极化性: 45.165634 Å^3
• 极化表面积: 42.01 Å^2
• 可自由旋转的化学键: 8
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 4
• 质子供体: 0
• Log P: 3.11
• LOG S: -3.31
• 极化表面积: 42.01 Å^2
• 可自由旋转的化学键: 6