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

• ChemBase编号: 579728
• 分子式: C24H29FN2O3
• 平均质量: 412.4970632
• 单一同位素质量: 412.21622102
• SMILES: C(=O)(N(CC1CCN(CCc2c(F)cccc2)CC1)C)Cc1cc2c(OCO2)cc1
• Canonical SMILES: O=C(N(CC1CCN(CC1)CCc1ccccc1F)C)Cc1ccc2c(c1)OCO2
• InChI: InChI=1S/C24H29FN2O3/c1-26(24(28)15-19-6-7-22-23(14-19)30-17-29-22)16-18-8-11-27(12-9-18)13-10-20-4-2-3-5-21(20)25/h2-7,14,18H,8-13,15-17H2,1H3
• InChIKey: RZDSGTXXBIUPLW-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 2-(2H-1,3-benzodioxol-5-yl)-N-({1-[2-(2-fluorophenyl)ethyl]piperidin-4-yl}methyl)-N-methylacetamide
• IUPAC传统名: 2-(2H-1,3-benzodioxol-5-yl)-N-({1-[2-(2-fluorophenyl)ethyl]piperidin-4-yl}methyl)-N-methylacetamide
• 别名: 2-(1,3-benzodioxol-5-yl)-N-({1-[2-(2-fluorophenyl)ethyl]-4-piperidinyl}methyl)-N-methylacetamide

理论计算性质

JChem

• 质子受体: 4
• 质子供体: 0
• LogD (pH = 5.5): 0.60528475
• LogD (pH = 7.4): 2.347985
• Log P: 3.5178802
• 摩尔折射率: 114.6012 cm^3
• 极化性: 44.22818 Å^3
• 极化表面积: 42.01 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: 0
• Log P: 3.28
• LOG S: -3.53
• 极化表面积: 42.01 Å^2
• 可自由旋转的化学键: 7