N-[2-(4-fluorophenoxy)ethyl]-1-[2-(3-fluorophenyl)ethyl]-6-oxopiperidine-3-carboxamide

• ChemBase编号: 525119
• 分子式: C22H24F2N2O3
• 平均质量: 402.4343664
• 单一同位素质量: 402.17549908
• SMILES: N1(C(=O)CCC(C(=O)NCCOc2ccc(F)cc2)C1)CCc1cc(F)ccc1
• Canonical SMILES: Fc1ccc(cc1)OCCNC(=O)C1CCC(=O)N(C1)CCc1cccc(c1)F
• InChI: InChI=1S/C22H24F2N2O3/c23-18-5-7-20(8-6-18)29-13-11-25-22(28)17-4-9-21(27)26(15-17)12-10-16-2-1-3-19(24)14-16/h1-3,5-8,14,17H,4,9-13,15H2,(H,25,28)
• InChIKey: KPWKQTRQZPHGPF-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N-[2-(4-fluorophenoxy)ethyl]-1-[2-(3-fluorophenyl)ethyl]-6-oxopiperidine-3-carboxamide
• IUPAC传统名: N-[2-(4-fluorophenoxy)ethyl]-1-[2-(3-fluorophenyl)ethyl]-6-oxopiperidine-3-carboxamide
• 别名: N-[2-(4-fluorophenoxy)ethyl]-1-[2-(3-fluorophenyl)ethyl]-6-oxo-3-piperidinecarboxamide

理论计算性质

JChem

• Acid pKa: 14.228149
• 质子受体: 3
• 质子供体: 1
• LogD (pH = 5.5): 2.8266084
• LogD (pH = 7.4): 2.8266087
• Log P: 2.8266087
• 摩尔折射率: 104.913 cm^3
• 极化性: 40.083084 Å^3
• 极化表面积: 58.64 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: 3
• 质子供体: 1
• Log P: 3.54
• LOG S: -4.61
• 极化表面积: 58.64 Å^2
• 可自由旋转的化学键: 8