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

• ChemBase编号: 411864
• 分子式: C22H32FN3O2
• 平均质量: 389.5067832
• 单一同位素质量: 389.2478555
• SMILES: N1(C(=O)CCC1)CCC(=O)N(CC1CCN(CCc2c(F)cccc2)CC1)C
• Canonical SMILES: O=C(N(CC1CCN(CC1)CCc1ccccc1F)C)CCN1CCCC1=O
• InChI: InChI=1S/C22H32FN3O2/c1-24(21(27)11-16-26-12-4-7-22(26)28)17-18-8-13-25(14-9-18)15-10-19-5-2-3-6-20(19)23/h2-3,5-6,18H,4,7-17H2,1H3
• InChIKey: CYWYYAQINWFVLN-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-methyl-3-(2-oxopyrrolidin-1-yl)propanamide
• IUPAC传统名: N-({1-[2-(2-fluorophenyl)ethyl]piperidin-4-yl}methyl)-N-methyl-3-(2-oxopyrrolidin-1-yl)propanamide
• 别名: N-({1-[2-(2-fluorophenyl)ethyl]-4-piperidinyl}methyl)-N-methyl-3-(2-oxo-1-pyrrolidinyl)propanamide

理论计算性质

JChem

• 质子受体: 3
• 质子供体: 0
• LogD (pH = 5.5): -1.2698802
• LogD (pH = 7.4): 0.47282034
• Log P: 1.6427155
• 摩尔折射率: 109.4073 cm^3
• 极化性: 41.86609 Å^3
• 极化表面积: 43.86 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: 2.25
• LOG S: -1.93
• 极化表面积: 43.86 Å^2
• 可自由旋转的化学键: 8