N-[(2-fluorophenyl)methyl]-2-[2-(2-oxopyrrolidin-1-yl)ethyl]piperidine-1-carboxamide

• ChemBase编号: 391281
• 分子式: C19H26FN3O2
• 平均质量: 347.4270432
• 单一同位素质量: 347.20090531
• SMILES: C(=O)(N1C(CCN2C(=O)CCC2)CCCC1)NCc1c(F)cccc1
• Canonical SMILES: O=C(N1CCCCC1CCN1CCCC1=O)NCc1ccccc1F
• InChI: InChI=1S/C19H26FN3O2/c20-17-8-2-1-6-15(17)14-21-19(25)23-12-4-3-7-16(23)10-13-22-11-5-9-18(22)24/h1-2,6,8,16H,3-5,7,9-14H2,(H,21,25)
• InChIKey: JFKKNLIBFLNTGU-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N-[(2-fluorophenyl)methyl]-2-[2-(2-oxopyrrolidin-1-yl)ethyl]piperidine-1-carboxamide
• IUPAC传统名: N-[(2-fluorophenyl)methyl]-2-[2-(2-oxopyrrolidin-1-yl)ethyl]piperidine-1-carboxamide
• 别名: N-(2-fluorobenzyl)-2-[2-(2-oxo-1-pyrrolidinyl)ethyl]-1-piperidinecarboxamide

理论计算性质

JChem

• Acid pKa: 14.551227
• 质子受体: 2
• 质子供体: 1
• LogD (pH = 5.5): 1.6170039
• LogD (pH = 7.4): 1.6170042
• Log P: 1.6170042
• 摩尔折射率: 94.5249 cm^3
• 极化性: 36.047222 Å^3
• 极化表面积: 52.65 Å^2
• 可自由旋转的化学键: 5
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 2
• 质子供体: 1
• Log P: 1.94
• LOG S: -3.39
• 极化表面积: 52.65 Å^2
• 可自由旋转的化学键: 5