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

• ChemBase编号: 711053
• 分子式: C20H28FN3O2
• 平均质量: 361.4536232
• 单一同位素质量: 361.21655537
• SMILES: N1(C(=O)CCC(C(=O)NCCN2CCCC2)C1)CCc1cc(F)ccc1
• Canonical SMILES: O=C(C1CCC(=O)N(C1)CCc1cccc(c1)F)NCCN1CCCC1
• InChI: InChI=1S/C20H28FN3O2/c21-18-5-3-4-16(14-18)8-12-24-15-17(6-7-19(24)25)20(26)22-9-13-23-10-1-2-11-23/h3-5,14,17H,1-2,6-13,15H2,(H,22,26)
• InChIKey: XQUWGENANCWNTC-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 15.102121
• 质子受体: 3
• 质子供体: 1
• LogD (pH = 5.5): -1.3620698
• LogD (pH = 7.4): 0.39808047
• Log P: 1.4642991
• 摩尔折射率: 99.7045 cm^3
• 极化性: 38.264927 Å^3
• 极化表面积: 52.65 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: 2.54
• LOG S: -2.47
• 极化表面积: 52.65 Å^2
• 可自由旋转的化学键: 7