2-(1-{[1-(1H-indole-6-carbonyl)piperidin-3-yl]methyl}-1H-1,2,3-triazol-4-yl)ethan-1-ol

• ChemBase编号: 493902
• 分子式: C19H23N5O2
• 平均质量: 353.41822
• 单一同位素质量: 353.185175
• SMILES: n1nc(cn1CC1CN(C(=O)c2cc3[nH]ccc3cc2)CCC1)CCO
• Canonical SMILES: OCCc1nnn(c1)CC1CCCN(C1)C(=O)c1ccc2c(c1)[nH]cc2
• InChI: InChI=1S/C19H23N5O2/c25-9-6-17-13-24(22-21-17)12-14-2-1-8-23(11-14)19(26)16-4-3-15-5-7-20-18(15)10-16/h3-5,7,10,13-14,20,25H,1-2,6,8-9,11-12H2
• InChIKey: MKRJCPNQZUAKLG-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 2-(1-{[1-(1H-indole-6-carbonyl)piperidin-3-yl]methyl}-1H-1,2,3-triazol-4-yl)ethan-1-ol
• IUPAC传统名: 2-(1-{[1-(1H-indole-6-carbonyl)piperidin-3-yl]methyl}-1,2,3-triazol-4-yl)ethanol
• 别名: 2-(1-{[1-(1H-indol-6-ylcarbonyl)piperidin-3-yl]methyl}-1H-1,2,3-triazol-4-yl)ethanol

理论计算性质

JChem

• Acid pKa: 14.929653
• 质子受体: 4
• 质子供体: 2
• LogD (pH = 5.5): 1.2801551
• LogD (pH = 7.4): 1.2801592
• Log P: 1.2801592
• 摩尔折射率: 110.51 cm^3
• 极化性: 38.434917 Å^3
• 极化表面积: 87.04 Å^2
• 可自由旋转的化学键: 5
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 4
• 质子供体: 2
• Log P: -0.18
• LOG S: -2.94
• 极化表面积: 87.04 Å^2
• 可自由旋转的化学键: 5