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

• ChemBase编号: 401815
• 分子式: C18H27FN2O
• 平均质量: 306.4181832
• 单一同位素质量: 306.21074171
• SMILES: C(=O)(N(CC1CCN(CCc2c(F)cccc2)CC1)C)CC
• Canonical SMILES: CCC(=O)N(CC1CCN(CC1)CCc1ccccc1F)C
• InChI: InChI=1S/C18H27FN2O/c1-3-18(22)20(2)14-15-8-11-21(12-9-15)13-10-16-6-4-5-7-17(16)19/h4-7,15H,3,8-14H2,1-2H3
• InChIKey: DUKMEELEMSKISJ-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• 质子受体: 2
• 质子供体: 0
• LogD (pH = 5.5): -0.15175281
• LogD (pH = 7.4): 1.5909476
• Log P: 2.7608428
• 摩尔折射率: 88.7393 cm^3
• 极化性: 34.005848 Å^3
• 极化表面积: 23.55 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: 2
• 质子供体: 0
• Log P: 2.47
• LOG S: -2.66
• 极化表面积: 23.55 Å^2
• 可自由旋转的化学键: 5