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

• ChemBase编号: 629565
• 分子式: C19H24N4O2
• 平均质量: 340.41946
• 单一同位素质量: 340.18992603
• SMILES: C(=O)(N1C(CCN2C(=O)CCC2)CCCC1)Nc1cc(C#N)ccc1
• Canonical SMILES: N#Cc1cccc(c1)NC(=O)N1CCCCC1CCN1CCCC1=O
• InChI: InChI=1S/C19H24N4O2/c20-14-15-5-3-6-16(13-15)21-19(25)23-11-2-1-7-17(23)9-12-22-10-4-8-18(22)24/h3,5-6,13,17H,1-2,4,7-12H2,(H,21,25)
• InChIKey: UXBBQGKQZQXSSF-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 13.037837
• 质子受体: 3
• 质子供体: 1
• LogD (pH = 5.5): 1.6234937
• LogD (pH = 7.4): 1.6234928
• Log P: 1.6234938
• 摩尔折射率: 96.9759 cm^3
• 极化性: 36.3493 Å^3
• 极化表面积: 76.44 Å^2
• 可自由旋转的化学键: 4
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 3
• 质子供体: 1
• Log P: 1.65
• LOG S: -3.36
• 极化表面积: 76.44 Å^2
• 可自由旋转的化学键: 4