1-(4-{[5-(hydroxymethyl)-4-methyl-4H-1,2,4-triazol-3-yl]methyl}piperidin-1-yl)-2-(1-methyl-1H-indol-3-yl)ethan-1-one

• ChemBase编号: 480020
• 分子式: C21H27N5O2
• 平均质量: 381.47138
• 单一同位素质量: 381.21647513
• SMILES: n1(c(nnc1CO)CC1CCN(C(=O)Cc2cn(c3c2cccc3)C)CC1)C
• Canonical SMILES: OCc1nnc(n1C)CC1CCN(CC1)C(=O)Cc1cn(c2c1cccc2)C
• InChI: InChI=1S/C21H27N5O2/c1-24-13-16(17-5-3-4-6-18(17)24)12-21(28)26-9-7-15(8-10-26)11-19-22-23-20(14-27)25(19)2/h3-6,13,15,27H,7-12,14H2,1-2H3
• InChIKey: SOSNVCMKZAZJRU-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 1-(4-{[5-(hydroxymethyl)-4-methyl-4H-1,2,4-triazol-3-yl]methyl}piperidin-1-yl)-2-(1-methyl-1H-indol-3-yl)ethan-1-one
• IUPAC传统名: 1-(4-{[5-(hydroxymethyl)-4-methyl-1,2,4-triazol-3-yl]methyl}piperidin-1-yl)-2-(1-methylindol-3-yl)ethanone
• 别名: [4-methyl-5-({1-[(1-methyl-1H-indol-3-yl)acetyl]piperidin-4-yl}methyl)-4H-1,2,4-triazol-3-yl]methanol

理论计算性质

JChem

• Acid pKa: 13.839786
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): 0.60547847
• LogD (pH = 7.4): 0.60577714
• Log P: 0.60578114
• 摩尔折射率: 109.987 cm^3
• 极化性: 42.168373 Å^3
• 极化表面积: 76.18 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: 1
• Log P: 1.47
• LOG S: -3.24
• 极化表面积: 76.18 Å^2
• 可自由旋转的化学键: 5