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

• ChemBase编号: 415817
• 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)NCCCc1ccc(F)cc1)Cc1c(OC)cccc1
• Canonical SMILES: COc1ccccc1CN1CC(CCC1=O)C(=O)NCCCc1ccc(cc1)F
• InChI: InChI=1S/C23H27FN2O3/c1-29-21-7-3-2-6-18(21)15-26-16-19(10-13-22(26)27)23(28)25-14-4-5-17-8-11-20(24)12-9-17/h2-3,6-9,11-12,19H,4-5,10,13-16H2,1H3,(H,25,28)
• InChIKey: VGQZZHKPDABZDB-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 15.0245075
• 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: 42.203533 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: -4.89
• 极化表面积: 58.64 Å^2
• 可自由旋转的化学键: 7