N-({1-[2-(2-fluorophenyl)ethyl]piperidin-4-yl}methyl)-2,5-dimethoxy-N-methylbenzamide

• ChemBase编号: 540541
• 分子式: C24H31FN2O3
• 平均质量: 414.5129432
• 单一同位素质量: 414.23187108
• SMILES: c1(C(=O)N(CC2CCN(CCc3c(F)cccc3)CC2)C)c(ccc(c1)OC)OC
• Canonical SMILES: COc1ccc(c(c1)C(=O)N(CC1CCN(CC1)CCc1ccccc1F)C)OC
• InChI: InChI=1S/C24H31FN2O3/c1-26(24(28)21-16-20(29-2)8-9-23(21)30-3)17-18-10-13-27(14-11-18)15-12-19-6-4-5-7-22(19)25/h4-9,16,18H,10-15,17H2,1-3H3
• InChIKey: JIVQHJQNKDBERD-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N-({1-[2-(2-fluorophenyl)ethyl]piperidin-4-yl}methyl)-2,5-dimethoxy-N-methylbenzamide
• IUPAC传统名: N-({1-[2-(2-fluorophenyl)ethyl]piperidin-4-yl}methyl)-2,5-dimethoxy-N-methylbenzamide
• 别名: N-({1-[2-(2-fluorophenyl)ethyl]-4-piperidinyl}methyl)-2,5-dimethoxy-N-methylbenzamide

理论计算性质

JChem

• 极化性: 44.742493 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
• 质子受体: 4
• 质子供体: 0
• LogD (pH = 5.5): 0.6865434
• LogD (pH = 7.4): 2.4292438
• Log P: 3.5991387
• 摩尔折射率: 117.7093 cm^3

Provided by Chembridge

• 极化表面积: 42.01 Å^2
• 可自由旋转的化学键: 6
• 质子受体: 4
• 质子供体: 0
• Log P: 3.6
• LOG S: -3.73