N-[2-(3,4-dimethoxyphenyl)ethyl]-N-methyl-4-(piperidin-3-yl)benzamide

• ChemBase编号: 584460
• 分子式: C23H30N2O3
• 平均质量: 382.4959
• 单一同位素质量: 382.22564283
• SMILES: C(=O)(N(CCc1cc(c(cc1)OC)OC)C)c1ccc(cc1)C1CNCCC1
• Canonical SMILES: COc1cc(CCN(C(=O)c2ccc(cc2)C2CCCNC2)C)ccc1OC
• InChI: InChI=1S/C23H30N2O3/c1-25(14-12-17-6-11-21(27-2)22(15-17)28-3)23(26)19-9-7-18(8-10-19)20-5-4-13-24-16-20/h6-11,15,20,24H,4-5,12-14,16H2,1-3H3
• InChIKey: CKUQSEPFZRNOHV-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N-[2-(3,4-dimethoxyphenyl)ethyl]-N-methyl-4-(piperidin-3-yl)benzamide
• IUPAC传统名: N-[2-(3,4-dimethoxyphenyl)ethyl]-N-methyl-4-(piperidin-3-yl)benzamide
• 别名: N-[2-(3,4-dimethoxyphenyl)ethyl]-N-methyl-4-piperidin-3-ylbenzamide

理论计算性质

JChem

• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): -0.0662844
• LogD (pH = 7.4): 0.64576983
• Log P: 3.1520486
• 摩尔折射率: 112.5678 cm^3
• 极化性: 43.241215 Å^3
• 极化表面积: 50.8 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: 4
• 质子供体: 1
• Log P: 2.7
• LOG S: -4.29
• 极化表面积: 50.8 Å^2
• 可自由旋转的化学键: 7