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

• ChemBase编号: 319770
• 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)NCCOc2c(F)cccc2)C1)CCc1cc(F)ccc1
• Canonical SMILES: Fc1cccc(c1)CCN1CC(CCC1=O)C(=O)NCCOc1ccccc1F
• InChI: InChI=1S/C22H24F2N2O3/c23-18-5-3-4-16(14-18)10-12-26-15-17(8-9-21(26)27)22(28)25-11-13-29-20-7-2-1-6-19(20)24/h1-7,14,17H,8-13,15H2,(H,25,28)
• InChIKey: AOUGCPGQLFNKCH-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 14.237914
• 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: 40.083584 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: 3.6
• LOG S: -4.53
• 极化表面积: 58.64 Å^2
• 可自由旋转的化学键: 8