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

• ChemBase编号: 770341
• 分子式: C24H29FN2O3
• 平均质量: 412.4970632
• 单一同位素质量: 412.21622102
• SMILES: N1(C(=O)CCC(C(=O)NCCCc2ccc(cc2)OC)C1)CCc1cc(F)ccc1
• Canonical SMILES: COc1ccc(cc1)CCCNC(=O)C1CCC(=O)N(C1)CCc1cccc(c1)F
• InChI: InChI=1S/C24H29FN2O3/c1-30-22-10-7-18(8-11-22)5-3-14-26-24(29)20-9-12-23(28)27(17-20)15-13-19-4-2-6-21(25)16-19/h2,4,6-8,10-11,16,20H,3,5,9,12-15,17H2,1H3,(H,26,29)
• InChIKey: XDECKNPKFHORLA-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 15.0467
• 质子受体: 3
• 质子供体: 1
• LogD (pH = 5.5): 3.3398886
• LogD (pH = 7.4): 3.3398888
• Log P: 3.3398888
• 摩尔折射率: 114.5762 cm^3
• 极化性: 44.04327 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: 3.42
• LOG S: -4.88
• 极化表面积: 58.64 Å^2
• 可自由旋转的化学键: 8