N-[2-(2-fluorophenyl)ethyl]-6-oxo-1-[3-(2-oxopyrrolidin-1-yl)propyl]piperidine-3-carboxamide

• ChemBase编号: 535108
• 分子式: C21H28FN3O3
• 平均质量: 389.4637232
• 单一同位素质量: 389.21146999
• SMILES: N1(C(=O)CCC(C(=O)NCCc2c(F)cccc2)C1)CCCN1C(=O)CCC1
• Canonical SMILES: O=C(C1CCC(=O)N(C1)CCCN1CCCC1=O)NCCc1ccccc1F
• InChI: InChI=1S/C21H28FN3O3/c22-18-6-2-1-5-16(18)10-11-23-21(28)17-8-9-20(27)25(15-17)14-4-13-24-12-3-7-19(24)26/h1-2,5-6,17H,3-4,7-15H2,(H,23,28)
• InChIKey: JPMNBTQZGHEXQD-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N-[2-(2-fluorophenyl)ethyl]-6-oxo-1-[3-(2-oxopyrrolidin-1-yl)propyl]piperidine-3-carboxamide
• IUPAC传统名: N-[2-(2-fluorophenyl)ethyl]-6-oxo-1-[3-(2-oxopyrrolidin-1-yl)propyl]piperidine-3-carboxamide
• 别名: N-[2-(2-fluorophenyl)ethyl]-6-oxo-1-[3-(2-oxo-1-pyrrolidinyl)propyl]-3-piperidinecarboxamide

理论计算性质

JChem

• Acid pKa: 14.920442
• 质子受体: 3
• 质子供体: 1
• LogD (pH = 5.5): 0.5723584
• LogD (pH = 7.4): 0.57235867
• Log P: 0.57235867
• 摩尔折射率: 104.1954 cm^3
• 极化性: 39.827408 Å^3
• 极化表面积: 69.72 Å^2
• 可自由旋转的化学键: 8
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 3
• 质子供体: 1
• Log P: 1.07
• LOG S: -2.51
• 极化表面积: 69.72 Å^2
• 可自由旋转的化学键: 8