2-methyl-1-{2-[3-(1-methyl-1H-imidazol-2-yl)piperidin-1-yl]-2-oxoethyl}-1H-indole-3-carbonitrile

• ChemBase编号: 629210
• 分子式: C21H23N5O
• 平均质量: 361.44022
• 单一同位素质量: 361.19026038
• SMILES: n1(c(c(c2c1cccc2)C#N)C)CC(=O)N1CC(c2n(ccn2)C)CCC1
• Canonical SMILES: N#Cc1c(C)n(c2c1cccc2)CC(=O)N1CCCC(C1)c1nccn1C
• InChI: InChI=1S/C21H23N5O/c1-15-18(12-22)17-7-3-4-8-19(17)26(15)14-20(27)25-10-5-6-16(13-25)21-23-9-11-24(21)2/h3-4,7-9,11,16H,5-6,10,13-14H2,1-2H3
• InChIKey: VTIHCCCMTFPMCF-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 2-methyl-1-{2-[3-(1-methyl-1H-imidazol-2-yl)piperidin-1-yl]-2-oxoethyl}-1H-indole-3-carbonitrile
• IUPAC传统名: 2-methyl-1-{2-[3-(1-methylimidazol-2-yl)piperidin-1-yl]-2-oxoethyl}indole-3-carbonitrile
• 别名: 2-methyl-1-{2-[3-(1-methyl-1H-imidazol-2-yl)-1-piperidinyl]-2-oxoethyl}-1H-indole-3-carbonitrile

理论计算性质

JChem

• 质子受体: 3
• 质子供体: 0
• LogD (pH = 5.5): 1.4412307
• LogD (pH = 7.4): 2.09283
• Log P: 2.1236145
• 摩尔折射率: 104.5471 cm^3
• 极化性: 40.67226 Å^3
• 极化表面积: 66.85 Å^2
• 可自由旋转的化学键: 3
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 3
• 质子供体: 0
• Log P: 2.06
• LOG S: -3.86
• 极化表面积: 66.85 Å^2
• 可自由旋转的化学键: 3