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

• ChemBase编号: 637747
• 分子式: C23H25FN2O2
• 平均质量: 380.4552032
• 单一同位素质量: 380.19000627
• SMILES: C1(NC(=O)C2CN(C(=O)CC2)CCc2cc(F)ccc2)(CC1)c1ccccc1
• Canonical SMILES: Fc1cccc(c1)CCN1CC(CCC1=O)C(=O)NC1(CC1)c1ccccc1
• InChI: InChI=1S/C23H25FN2O2/c24-20-8-4-5-17(15-20)11-14-26-16-18(9-10-21(26)27)22(28)25-23(12-13-23)19-6-2-1-3-7-19/h1-8,15,18H,9-14,16H2,(H,25,28)
• InChIKey: ZGEBNFRXHFGXLY-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 13.255625
• 质子受体: 2
• 质子供体: 1
• LogD (pH = 5.5): 3.1536634
• LogD (pH = 7.4): 3.153663
• Log P: 3.1536634
• 摩尔折射率: 105.8578 cm^3
• 极化性: 40.788643 Å^3
• 极化表面积: 49.41 Å^2
• 可自由旋转的化学键: 6
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 2
• 质子供体: 1
• Log P: 3.55
• LOG S: -4.82
• 极化表面积: 49.41 Å^2
• 可自由旋转的化学键: 6