1-[2-(3-fluorophenyl)ethyl]-6-oxo-N-[3-(propan-2-yloxy)propyl]piperidine-3-carboxamide

• ChemBase编号: 689833
• 分子式: C20H29FN2O3
• 平均质量: 364.4542632
• 单一同位素质量: 364.21622102
• SMILES: N1(C(=O)CCC(C(=O)NCCCOC(C)C)C1)CCc1cc(F)ccc1
• Canonical SMILES: CC(OCCCNC(=O)C1CCC(=O)N(C1)CCc1cccc(c1)F)C
• InChI: InChI=1S/C20H29FN2O3/c1-15(2)26-12-4-10-22-20(25)17-7-8-19(24)23(14-17)11-9-16-5-3-6-18(21)13-16/h3,5-6,13,15,17H,4,7-12,14H2,1-2H3,(H,22,25)
• InChIKey: HMJWXNMHMODWHI-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 1-[2-(3-fluorophenyl)ethyl]-6-oxo-N-[3-(propan-2-yloxy)propyl]piperidine-3-carboxamide
• IUPAC传统名: 1-[2-(3-fluorophenyl)ethyl]-N-(3-isopropoxypropyl)-6-oxopiperidine-3-carboxamide
• 别名: 1-[2-(3-fluorophenyl)ethyl]-N-(3-isopropoxypropyl)-6-oxo-3-piperidinecarboxamide

理论计算性质

JChem

• Acid pKa: 15.13793
• 质子受体: 3
• 质子供体: 1
• LogD (pH = 5.5): 1.8262242
• LogD (pH = 7.4): 1.8262243
• Log P: 1.8262243
• 摩尔折射率: 99.2207 cm^3
• 极化性: 38.172215 Å^3
• 极化表面积: 58.64 Å^2
• 可自由旋转的化学键: 9
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 3
• 质子供体: 1
• Log P: 2.42
• LOG S: -3.97
• 极化表面积: 58.64 Å^2
• 可自由旋转的化学键: 8