1-[2-(3-fluorophenyl)ethyl]-N-{[1-(morpholin-4-yl)cyclohexyl]methyl}-6-oxopiperidine-3-carboxamide

• ChemBase编号: 541471
• 分子式: C25H36FN3O3
• 平均质量: 445.5700432
• 单一同位素质量: 445.27407025
• SMILES: N1(C(=O)CCC(C(=O)NCC2(N3CCOCC3)CCCCC2)C1)CCc1cc(F)ccc1
• Canonical SMILES: O=C(C1CCC(=O)N(C1)CCc1cccc(c1)F)NCC1(CCCCC1)N1CCOCC1
• InChI: InChI=1S/C25H36FN3O3/c26-22-6-4-5-20(17-22)9-12-28-18-21(7-8-23(28)30)24(31)27-19-25(10-2-1-3-11-25)29-13-15-32-16-14-29/h4-6,17,21H,1-3,7-16,18-19H2,(H,27,31)
• InChIKey: IBIQKFRBLUUYCY-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 1-[2-(3-fluorophenyl)ethyl]-N-{[1-(morpholin-4-yl)cyclohexyl]methyl}-6-oxopiperidine-3-carboxamide
• IUPAC传统名: 1-[2-(3-fluorophenyl)ethyl]-N-{[1-(morpholin-4-yl)cyclohexyl]methyl}-6-oxopiperidine-3-carboxamide
• 别名: 1-[2-(3-fluorophenyl)ethyl]-N-{[1-(4-morpholinyl)cyclohexyl]methyl}-6-oxo-3-piperidinecarboxamide

理论计算性质

JChem

• Acid pKa: 15.151514
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): 0.7285665
• LogD (pH = 7.4): 2.292245
• Log P: 2.5630405
• 摩尔折射率: 122.1418 cm^3
• 极化性: 47.439827 Å^3
• 极化表面积: 61.88 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: 4
• 质子供体: 1
• Log P: 3.81
• LOG S: -3.15
• 极化表面积: 61.88 Å^2
• 可自由旋转的化学键: 7