N-(2,3-dihydro-1H-inden-2-yl)-1-[2-(4-methoxyphenyl)ethyl]-6-oxopiperidine-3-carboxamide

• ChemBase编号: 507613
• 分子式: C24H28N2O3
• 平均质量: 392.49072
• 单一同位素质量: 392.20999277
• SMILES: N1(C(=O)CCC(C(=O)NC2Cc3c(C2)cccc3)C1)CCc1ccc(cc1)OC
• Canonical SMILES: COc1ccc(cc1)CCN1CC(CCC1=O)C(=O)NC1Cc2c(C1)cccc2
• InChI: InChI=1S/C24H28N2O3/c1-29-22-9-6-17(7-10-22)12-13-26-16-20(8-11-23(26)27)24(28)25-21-14-18-4-2-3-5-19(18)15-21/h2-7,9-10,20-21H,8,11-16H2,1H3,(H,25,28)
• InChIKey: KMWVULZKBUDYCH-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N-(2,3-dihydro-1H-inden-2-yl)-1-[2-(4-methoxyphenyl)ethyl]-6-oxopiperidine-3-carboxamide
• IUPAC传统名: N-(2,3-dihydro-1H-inden-2-yl)-1-[2-(4-methoxyphenyl)ethyl]-6-oxopiperidine-3-carboxamide
• 别名: N-(2,3-dihydro-1H-inden-2-yl)-1-[2-(4-methoxyphenyl)ethyl]-6-oxo-3-piperidinecarboxamide

理论计算性质

JChem

• Acid pKa: 15.518509
• 质子受体: 3
• 质子供体: 1
• LogD (pH = 5.5): 2.8522737
• LogD (pH = 7.4): 2.8522737
• Log P: 2.8522737
• 摩尔折射率: 112.7386 cm^3
• 极化性: 43.65151 Å^3
• 极化表面积: 58.64 Å^2
• 可自由旋转的化学键: 6
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 3
• 质子供体: 1
• Log P: 3.04
• LOG S: -4.5
• 极化表面积: 58.64 Å^2
• 可自由旋转的化学键: 5