1-[2-(3-fluorophenyl)ethyl]-N-[3-(1H-imidazol-1-yl)propyl]-6-oxopiperidine-3-carboxamide

• ChemBase编号: 589073
• 分子式: C20H25FN4O2
• 平均质量: 372.4365032
• 单一同位素质量: 372.19615428
• SMILES: N1(C(=O)CCC(C(=O)NCCCn2cncc2)C1)CCc1cc(F)ccc1
• Canonical SMILES: O=C(C1CCC(=O)N(C1)CCc1cccc(c1)F)NCCCn1cncc1
• InChI: InChI=1S/C20H25FN4O2/c21-18-4-1-3-16(13-18)7-11-25-14-17(5-6-19(25)26)20(27)23-8-2-10-24-12-9-22-15-24/h1,3-4,9,12-13,15,17H,2,5-8,10-11,14H2,(H,23,27)
• InChIKey: AKGBHWWVQPGJJX-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 14.934456
• 质子受体: 3
• 质子供体: 1
• LogD (pH = 5.5): 0.47390744
• LogD (pH = 7.4): 0.9380784
• Log P: 1.0067438
• 摩尔折射率: 100.9503 cm^3
• 极化性: 38.370277 Å^3
• 极化表面积: 67.23 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: 4
• 质子供体: 1
• Log P: 1.67
• LOG S: -3.76
• 极化表面积: 67.23 Å^2
• 可自由旋转的化学键: 8