N-({4-[(dimethylamino)methyl]phenyl}methyl)-N-methyl-4-(piperidin-3-yl)benzamide

• ChemBase编号: 781483
• 分子式: C23H31N3O
• 平均质量: 365.51174
• 单一同位素质量: 365.24671263
• SMILES: C(=O)(N(Cc1ccc(CN(C)C)cc1)C)c1ccc(cc1)C1CNCCC1
• Canonical SMILES: CN(Cc1ccc(cc1)CN(C(=O)c1ccc(cc1)C1CCCNC1)C)C
• InChI: InChI=1S/C23H31N3O/c1-25(2)16-18-6-8-19(9-7-18)17-26(3)23(27)21-12-10-20(11-13-21)22-5-4-14-24-15-22/h6-13,22,24H,4-5,14-17H2,1-3H3
• InChIKey: HCONSQDTULWBJY-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N-({4-[(dimethylamino)methyl]phenyl}methyl)-N-methyl-4-(piperidin-3-yl)benzamide
• IUPAC传统名: N-({4-[(dimethylamino)methyl]phenyl}methyl)-N-methyl-4-(piperidin-3-yl)benzamide
• 别名: N-{4-[(dimethylamino)methyl]benzyl}-N-methyl-4-piperidin-3-ylbenzamide

理论计算性质

JChem

• 质子受体: 3
• 质子供体: 1
• LogD (pH = 5.5): -3.2583578
• LogD (pH = 7.4): -0.91832554
• Log P: 3.1201267
• 摩尔折射率: 113.4291 cm^3
• 极化性: 43.443672 Å^3
• 极化表面积: 35.58 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: 3
• 质子供体: 1
• Log P: 2.3
• LOG S: -3.83
• 极化表面积: 35.58 Å^2
• 可自由旋转的化学键: 6