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

• ChemBase编号: 498091
• 分子式: C23H27FN2O3
• 平均质量: 398.4704832
• 单一同位素质量: 398.20057095
• SMILES: C(=O)(N(CC1CCN(CCc2ccc(F)cc2)CC1)C)c1cc2c(OCO2)cc1
• Canonical SMILES: Fc1ccc(cc1)CCN1CCC(CC1)CN(C(=O)c1ccc2c(c1)OCO2)C
• InChI: InChI=1S/C23H27FN2O3/c1-25(23(27)19-4-7-21-22(14-19)29-16-28-21)15-18-9-12-26(13-10-18)11-8-17-2-5-20(24)6-3-17/h2-7,14,18H,8-13,15-16H2,1H3
• InChIKey: RBTCMCBFRYJFKI-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N-({1-[2-(4-fluorophenyl)ethyl]piperidin-4-yl}methyl)-N-methyl-2H-1,3-benzodioxole-5-carboxamide
• IUPAC传统名: N-({1-[2-(4-fluorophenyl)ethyl]piperidin-4-yl}methyl)-N-methyl-2H-1,3-benzodioxole-5-carboxamide
• 别名: N-({1-[2-(4-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): 0.36523083
• LogD (pH = 7.4): 1.9833353
• Log P: 3.537715
• 摩尔折射率: 110.5498 cm^3
• 极化性: 42.175465 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