N-({1-[2-(3-fluorophenyl)ethyl]piperidin-4-yl}methyl)-N-methyl-2H-1,3-benzodioxole-5-carboxamide

• ChemBase编号: 519748
• 分子式: C23H27FN2O3
• 平均质量: 398.4704832
• 单一同位素质量: 398.20057095
• SMILES: C(=O)(N(CC1CCN(CCc2cc(F)ccc2)CC1)C)c1cc2c(OCO2)cc1
• Canonical SMILES: Fc1cccc(c1)CCN1CCC(CC1)CN(C(=O)c1ccc2c(c1)OCO2)C
• InChI: InChI=1S/C23H27FN2O3/c1-25(23(27)19-5-6-21-22(14-19)29-16-28-21)15-18-8-11-26(12-9-18)10-7-17-3-2-4-20(24)13-17/h2-6,13-14,18H,7-12,15-16H2,1H3
• InChIKey: YWKLHKPQKIORGE-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N-({1-[2-(3-fluorophenyl)ethyl]piperidin-4-yl}methyl)-N-methyl-2H-1,3-benzodioxole-5-carboxamide
• IUPAC传统名: N-({1-[2-(3-fluorophenyl)ethyl]piperidin-4-yl}methyl)-N-methyl-2H-1,3-benzodioxole-5-carboxamide
• 别名: N-({1-[2-(3-fluorophenyl)ethyl]-4-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): 0.6085331
• LogD (pH = 7.4): 2.346883
• Log P: 3.537715
• 摩尔折射率: 110.5498 cm^3
• 极化性: 42.175846 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: -3.48
• 极化表面积: 42.01 Å^2
• 可自由旋转的化学键: 6