N-({1-[2-(2-fluorophenyl)ethyl]piperidin-3-yl}methyl)-N-methyl-2H-1,3-benzodioxole-5-carboxamide

• ChemBase编号: 651661
• 分子式: C23H27FN2O3
• 平均质量: 398.4704832
• 单一同位素质量: 398.20057095
• SMILES: C(=O)(N(CC1CN(CCc2c(F)cccc2)CCC1)C)c1cc2c(OCO2)cc1
• Canonical SMILES: CN(C(=O)c1ccc2c(c1)OCO2)CC1CCCN(C1)CCc1ccccc1F
• InChI: InChI=1S/C23H27FN2O3/c1-25(23(27)19-8-9-21-22(13-19)29-16-28-21)14-17-5-4-11-26(15-17)12-10-18-6-2-3-7-20(18)24/h2-3,6-9,13,17H,4-5,10-12,14-16H2,1H3
• InChIKey: DFFLTTUOJPTPPD-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N-({1-[2-(2-fluorophenyl)ethyl]piperidin-3-yl}methyl)-N-methyl-2H-1,3-benzodioxole-5-carboxamide
• IUPAC传统名: N-({1-[2-(2-fluorophenyl)ethyl]piperidin-3-yl}methyl)-N-methyl-2H-1,3-benzodioxole-5-carboxamide
• 别名: N-({1-[2-(2-fluorophenyl)ethyl]-3-piperidinyl}methyl)-N-methyl-1,3-benzodioxole-5-carboxamide

理论计算性质

JChem

• 质子受体: 4
• 质子供体: 0
• LogD (pH = 5.5): 0.60210353
• LogD (pH = 7.4): 2.3257687
• Log P: 3.5792716
• 摩尔折射率: 110.451 cm^3
• 极化性: 42.17719 Å^3
• 极化表面积: 42.01 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: 4
• 质子供体: 0
• Log P: 3.16
• LOG S: -3.37
• 极化表面积: 42.01 Å^2
• 可自由旋转的化学键: 6