N-[2-(5-cyano-2-methyl-1H-indol-3-yl)ethyl]-3-(1-methylpiperidin-3-yl)propanamide

• ChemBase编号: 658535
• 分子式: C21H28N4O
• 平均质量: 352.47322
• 单一同位素质量: 352.22631154
• SMILES: [nH]1c(c(c2c1ccc(C#N)c2)CCNC(=O)CCC1CN(CCC1)C)C
• Canonical SMILES: N#Cc1ccc2c(c1)c(CCNC(=O)CCC1CCCN(C1)C)c([nH]2)C
• InChI: InChI=1S/C21H28N4O/c1-15-18(19-12-17(13-22)5-7-20(19)24-15)9-10-23-21(26)8-6-16-4-3-11-25(2)14-16/h5,7,12,16,24H,3-4,6,8-11,14H2,1-2H3,(H,23,26)
• InChIKey: PLKAAHVASIUMIH-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N-[2-(5-cyano-2-methyl-1H-indol-3-yl)ethyl]-3-(1-methylpiperidin-3-yl)propanamide
• IUPAC传统名: N-[2-(5-cyano-2-methyl-1H-indol-3-yl)ethyl]-3-(1-methylpiperidin-3-yl)propanamide
• 别名: N-[2-(5-cyano-2-methyl-1H-indol-3-yl)ethyl]-3-(1-methyl-3-piperidinyl)propanamide

理论计算性质

JChem

• Acid pKa: 15.117696
• 质子受体: 3
• 质子供体: 2
• LogD (pH = 5.5): -0.6849892
• LogD (pH = 7.4): 0.86407447
• Log P: 2.5586913
• 摩尔折射率: 105.5134 cm^3
• 极化性: 41.411804 Å^3
• 极化表面积: 71.92 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: 2
• Log P: 2.95
• LOG S: -4.55
• 极化表面积: 71.92 Å^2
• 可自由旋转的化学键: 6