3-[(dimethylamino)methyl]-N-[2-(4-phenylpiperidin-1-yl)ethyl]benzamide

• ChemBase编号: 737909
• 分子式: C23H31N3O
• 平均质量: 365.51174
• 单一同位素质量: 365.24671263
• SMILES: C(=O)(c1cc(CN(C)C)ccc1)NCCN1CCC(CC1)c1ccccc1
• Canonical SMILES: CN(Cc1cccc(c1)C(=O)NCCN1CCC(CC1)c1ccccc1)C
• InChI: InChI=1S/C23H31N3O/c1-25(2)18-19-7-6-10-22(17-19)23(27)24-13-16-26-14-11-21(12-15-26)20-8-4-3-5-9-20/h3-10,17,21H,11-16,18H2,1-2H3,(H,24,27)
• InChIKey: LYPWWVXJPVUFFL-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 3-[(dimethylamino)methyl]-N-[2-(4-phenylpiperidin-1-yl)ethyl]benzamide
• IUPAC传统名: 3-[(dimethylamino)methyl]-N-[2-(4-phenylpiperidin-1-yl)ethyl]benzamide
• 别名: 3-[(dimethylamino)methyl]-N-[2-(4-phenylpiperidin-1-yl)ethyl]benzamide

理论计算性质

JChem

• Acid pKa: 14.874915
• 质子受体: 3
• 质子供体: 1
• LogD (pH = 5.5): -2.0319118
• LogD (pH = 7.4): 1.5107152
• Log P: 3.2787926
• 摩尔折射率: 113.3805 cm^3
• 极化性: 43.44962 Å^3
• 极化表面积: 35.58 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: 3
• 质子供体: 1
• Log P: 2.58
• LOG S: -4.07
• 极化表面积: 35.58 Å^2
• 可自由旋转的化学键: 7