N-[2-(4-fluorophenyl)ethyl]-2-[2-(2-oxopyrrolidin-1-yl)ethyl]piperidine-1-carboxamide

• ChemBase编号: 462770
• 分子式: C20H28FN3O2
• 平均质量: 361.4536232
• 单一同位素质量: 361.21655537
• SMILES: N1(C(=O)NCCc2ccc(F)cc2)C(CCN2C(=O)CCC2)CCCC1
• Canonical SMILES: Fc1ccc(cc1)CCNC(=O)N1CCCCC1CCN1CCCC1=O
• InChI: InChI=1S/C20H28FN3O2/c21-17-8-6-16(7-9-17)10-12-22-20(26)24-14-2-1-4-18(24)11-15-23-13-3-5-19(23)25/h6-9,18H,1-5,10-15H2,(H,22,26)
• InChIKey: TUUWRZPUUZFYCR-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N-[2-(4-fluorophenyl)ethyl]-2-[2-(2-oxopyrrolidin-1-yl)ethyl]piperidine-1-carboxamide
• IUPAC传统名: N-[2-(4-fluorophenyl)ethyl]-2-[2-(2-oxopyrrolidin-1-yl)ethyl]piperidine-1-carboxamide
• 别名: N-[2-(4-fluorophenyl)ethyl]-2-[2-(2-oxo-1-pyrrolidinyl)ethyl]-1-piperidinecarboxamide

理论计算性质

Provided by Chembridge

• 极化表面积: 52.65 Å^2
• 可自由旋转的化学键: 6
• 质子受体: 2
• 质子供体: 1
• Log P: 2.68
• LOG S: -4.12

JChem

• 可自由旋转的化学键: 6
• 里宾斯基五规则: true
• Acid pKa: 14.778592
• 质子受体: 2
• 质子供体: 1
• LogD (pH = 5.5): 1.9056649
• LogD (pH = 7.4): 1.9056653
• Log P: 1.9056654
• 摩尔折射率: 99.2799 cm^3
• 极化性: 37.88395 Å^3
• 极化表面积: 52.65 Å^2