N-({1-[2-(2-fluorophenyl)ethyl]piperidin-4-yl}methyl)-3-methoxy-N-methylpropanamide

• ChemBase编号: 553588
• 分子式: C19H29FN2O2
• 平均质量: 336.4441632
• 单一同位素质量: 336.2213064
• SMILES: C(=O)(N(CC1CCN(CCc2c(F)cccc2)CC1)C)CCOC
• Canonical SMILES: COCCC(=O)N(CC1CCN(CC1)CCc1ccccc1F)C
• InChI: InChI=1S/C19H29FN2O2/c1-21(19(23)10-14-24-2)15-16-7-11-22(12-8-16)13-9-17-5-3-4-6-18(17)20/h3-6,16H,7-15H2,1-2H3
• InChIKey: JXZCUHWFPBDILI-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N-({1-[2-(2-fluorophenyl)ethyl]piperidin-4-yl}methyl)-3-methoxy-N-methylpropanamide
• IUPAC传统名: N-({1-[2-(2-fluorophenyl)ethyl]piperidin-4-yl}methyl)-3-methoxy-N-methylpropanamide
• 别名: N-({1-[2-(2-fluorophenyl)ethyl]-4-piperidinyl}methyl)-3-methoxy-N-methylpropanamide

理论计算性质

JChem

• 质子受体: 3
• 质子供体: 0
• LogD (pH = 5.5): -0.7893974
• LogD (pH = 7.4): 0.953303
• Log P: 2.123198
• 摩尔折射率: 95.2652 cm^3
• 极化性: 36.546963 Å^3
• 极化表面积: 32.78 Å^2
• 可自由旋转的化学键: 8
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 3
• 质子供体: 0
• Log P: 2.37
• LOG S: -2.19
• 极化表面积: 32.78 Å^2
• 可自由旋转的化学键: 7