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

• ChemBase编号: 737053
• 分子式: C23H27FN2O2
• 平均质量: 382.4710832
• 单一同位素质量: 382.20565633
• SMILES: N1(C(=O)CCC(C(=O)NCCc2cc(F)ccc2)C1)CCCc1ccccc1
• Canonical SMILES: Fc1cccc(c1)CCNC(=O)C1CCC(=O)N(C1)CCCc1ccccc1
• InChI: InChI=1S/C23H27FN2O2/c24-21-10-4-8-19(16-21)13-14-25-23(28)20-11-12-22(27)26(17-20)15-5-9-18-6-2-1-3-7-18/h1-4,6-8,10,16,20H,5,9,11-15,17H2,(H,25,28)
• InChIKey: UANBACZQPFMSPE-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 15.091015
• 质子受体: 2
• 质子供体: 1
• LogD (pH = 5.5): 3.49756
• LogD (pH = 7.4): 3.49756
• Log P: 3.49756
• 摩尔折射率: 108.113 cm^3
• 极化性: 41.51735 Å^3
• 极化表面积: 49.41 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: 2
• 质子供体: 1
• Log P: 3.5
• LOG S: -5.0
• 极化表面积: 49.41 Å^2
• 可自由旋转的化学键: 8