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

• ChemBase编号: 327234
• 分子式: C26H30FN3O3
• 平均质量: 451.5331032
• 单一同位素质量: 451.22712006
• SMILES: N1(C(=O)c2cc(N3C(=O)CCC3)ccc2)CC(CCC(=O)NCc2c(F)cccc2)CCC1
• Canonical SMILES: O=C(NCc1ccccc1F)CCC1CCCN(C1)C(=O)c1cccc(c1)N1CCCC1=O
• InChI: InChI=1S/C26H30FN3O3/c27-23-10-2-1-7-21(23)17-28-24(31)13-12-19-6-4-14-29(18-19)26(33)20-8-3-9-22(16-20)30-15-5-11-25(30)32/h1-3,7-10,16,19H,4-6,11-15,17-18H2,(H,28,31)
• InChIKey: FYENVBRJUCXQQT-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N-[(2-fluorophenyl)methyl]-3-{1-[3-(2-oxopyrrolidin-1-yl)benzoyl]piperidin-3-yl}propanamide
• IUPAC传统名: N-[(2-fluorophenyl)methyl]-3-{1-[3-(2-oxopyrrolidin-1-yl)benzoyl]piperidin-3-yl}propanamide
• 别名: N-(2-fluorobenzyl)-3-{1-[3-(2-oxo-1-pyrrolidinyl)benzoyl]-3-piperidinyl}propanamide

理论计算性质

JChem

• Acid pKa: 14.725158
• 质子受体: 3
• 质子供体: 1
• LogD (pH = 5.5): 2.6681604
• LogD (pH = 7.4): 2.6681607
• Log P: 2.6681607
• 摩尔折射率: 124.8329 cm^3
• 极化性: 47.312923 Å^3
• 极化表面积: 69.72 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: 3
• 质子供体: 1
• Log P: 2.93
• LOG S: -5.98
• 极化表面积: 69.72 Å^2
• 可自由旋转的化学键: 7