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

• ChemBase编号: 594678
• 分子式: C20H26N4O2
• 平均质量: 354.44604
• 单一同位素质量: 354.20557609
• SMILES: n1(c(c(c2c1cccc2)C#N)C)CC(=O)N1CC(CN(C)C)(O)CCC1
• Canonical SMILES: N#Cc1c(C)n(c2c1cccc2)CC(=O)N1CCCC(C1)(O)CN(C)C
• InChI: InChI=1S/C20H26N4O2/c1-15-17(11-21)16-7-4-5-8-18(16)24(15)12-19(25)23-10-6-9-20(26,14-23)13-22(2)3/h4-5,7-8,26H,6,9-10,12-14H2,1-3H3
• InChIKey: UQSHRTCTFXQTTN-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 1-(2-{3-[(dimethylamino)methyl]-3-hydroxypiperidin-1-yl}-2-oxoethyl)-2-methyl-1H-indole-3-carbonitrile
• IUPAC传统名: 1-(2-{3-[(dimethylamino)methyl]-3-hydroxypiperidin-1-yl}-2-oxoethyl)-2-methylindole-3-carbonitrile
• 别名: 1-(2-{3-[(dimethylamino)methyl]-3-hydroxy-1-piperidinyl}-2-oxoethyl)-2-methyl-1H-indole-3-carbonitrile

理论计算性质

Provided by Chembridge

• 可自由旋转的化学键: 4
• 质子受体: 4
• 质子供体: 1
• Log P: 1.39
• LOG S: -3.24
• 极化表面积: 72.5 Å^2

JChem

• 里宾斯基五规则: true
• Acid pKa: 14.023201
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): -2.0094292
• LogD (pH = 7.4): -0.412448
• Log P: 1.18761
• 摩尔折射率: 102.0249 cm^3
• 极化性: 40.173832 Å^3
• 极化表面积: 72.5 Å^2
• 可自由旋转的化学键: 4