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

• ChemBase编号: 500747
• 分子式: C20H26FN3O3
• 平均质量: 375.4371432
• 单一同位素质量: 375.19581993
• SMILES: N1(C(=O)CCC(C1)C(=O)NCCCN1C(=O)CCC1)Cc1c(F)cccc1
• Canonical SMILES: O=C(C1CCC(=O)N(C1)Cc1ccccc1F)NCCCN1CCCC1=O
• InChI: InChI=1S/C20H26FN3O3/c21-17-6-2-1-5-15(17)13-24-14-16(8-9-19(24)26)20(27)22-10-4-12-23-11-3-7-18(23)25/h1-2,5-6,16H,3-4,7-14H2,(H,22,27)
• InChIKey: BQCVWJYOGYCBRX-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 15.0271635
• 质子受体: 3
• 质子供体: 1
• LogD (pH = 5.5): 0.28369725
• LogD (pH = 7.4): 0.28369746
• Log P: 0.2836975
• 摩尔折射率: 99.4404 cm^3
• 极化性: 37.99366 Å^3
• 极化表面积: 69.72 Å^2
• 可自由旋转的化学键: 7
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 3
• 质子供体: 1
• Log P: 0.93
• LOG S: -2.28
• 极化表面积: 69.72 Å^2
• 可自由旋转的化学键: 7