N-[(3-fluorophenyl)methyl]-2-[2-(2-oxopyrrolidin-1-yl)ethyl]piperidine-1-carboxamide

• ChemBase编号: 607842
• 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)NCc1cc(F)ccc1
• Canonical SMILES: Fc1cccc(c1)CNC(=O)N1CCCCC1CCN1CCCC1=O
• InChI: InChI=1S/C19H26FN3O2/c20-16-6-3-5-15(13-16)14-21-19(25)23-11-2-1-7-17(23)9-12-22-10-4-8-18(22)24/h3,5-6,13,17H,1-2,4,7-12,14H2,(H,21,25)
• InChIKey: DZYRJVWSFYIRAE-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N-[(3-fluorophenyl)methyl]-2-[2-(2-oxopyrrolidin-1-yl)ethyl]piperidine-1-carboxamide
• IUPAC传统名: N-[(3-fluorophenyl)methyl]-2-[2-(2-oxopyrrolidin-1-yl)ethyl]piperidine-1-carboxamide
• 别名: N-(3-fluorobenzyl)-2-[2-(2-oxo-1-pyrrolidinyl)ethyl]-1-piperidinecarboxamide

理论计算性质

JChem

• Acid pKa: 14.554941
• 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: 36.04735 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