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

• ChemBase编号: 412600
• 分子式: C23H27FN2O3
• 平均质量: 398.4704832
• 单一同位素质量: 398.20057095
• SMILES: N1(C(=O)CCC(C1)C(=O)NCCCc1c(OC)cccc1)Cc1c(F)cccc1
• Canonical SMILES: COc1ccccc1CCCNC(=O)C1CCC(=O)N(C1)Cc1ccccc1F
• InChI: InChI=1S/C23H27FN2O3/c1-29-21-11-5-3-7-17(21)9-6-14-25-23(28)19-12-13-22(27)26(16-19)15-18-8-2-4-10-20(18)24/h2-5,7-8,10-11,19H,6,9,12-16H2,1H3,(H,25,28)
• InChIKey: WKBUIPWNFOKHOT-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 15.024174
• 质子受体: 3
• 质子供体: 1
• LogD (pH = 5.5): 3.0512276
• LogD (pH = 7.4): 3.0512276
• Log P: 3.0512276
• 摩尔折射率: 109.8212 cm^3
• 极化性: 42.203285 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: 3.05
• LOG S: -4.62
• 极化表面积: 58.64 Å^2
• 可自由旋转的化学键: 7