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

• ChemBase编号: 538742
• 分子式: C20H26FN3O3
• 平均质量: 375.4371432
• 单一同位素质量: 375.19581993
• SMILES: N1(C(=O)CCC(C(=O)NCCN2C(=O)CCC2)C1)CCc1cc(F)ccc1
• Canonical SMILES: O=C(C1CCC(=O)N(C1)CCc1cccc(c1)F)NCCN1CCCC1=O
• InChI: InChI=1S/C20H26FN3O3/c21-17-4-1-3-15(13-17)8-11-24-14-16(6-7-19(24)26)20(27)22-9-12-23-10-2-5-18(23)25/h1,3-4,13,16H,2,5-12,14H2,(H,22,27)
• InChIKey: BBUWLTVDHAOCQK-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 14.950887
• 质子受体: 3
• 质子供体: 1
• LogD (pH = 5.5): 0.5123988
• LogD (pH = 7.4): 0.5123989
• Log P: 0.51239896
• 摩尔折射率: 99.33 cm^3
• 极化性: 37.995777 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: 1.47
• LOG S: -2.28
• 极化表面积: 69.72 Å^2
• 可自由旋转的化学键: 7