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

• ChemBase编号: 711055
• 分子式: C24H33N3O
• 平均质量: 379.53832
• 单一同位素质量: 379.26236269
• SMILES: C(=O)(N(CC1CN(CCC1)C)CCc1ccccc1)c1cc(N(C)C)ccc1
• Canonical SMILES: CN1CCCC(C1)CN(C(=O)c1cccc(c1)N(C)C)CCc1ccccc1
• InChI: InChI=1S/C24H33N3O/c1-25(2)23-13-7-12-22(17-23)24(28)27(16-14-20-9-5-4-6-10-20)19-21-11-8-15-26(3)18-21/h4-7,9-10,12-13,17,21H,8,11,14-16,18-19H2,1-3H3
• InChIKey: XKNWZDXHCSOKEQ-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• 质子受体: 3
• 质子供体: 0
• LogD (pH = 5.5): 0.8188802
• LogD (pH = 7.4): 2.496289
• Log P: 3.92138
• 摩尔折射率: 118.8963 cm^3
• 极化性: 44.98003 Å^3
• 极化表面积: 26.79 Å^2
• 可自由旋转的化学键: 7
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 2
• 质子供体: 0
• Log P: 4.61
• LOG S: -4.21
• 极化表面积: 26.79 Å^2
• 可自由旋转的化学键: 6