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

• ChemBase编号: 390411
• 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)CCc2c[nH]c3c2cccc3)CC1)C
• Canonical SMILES: OCc1nnc(n1C)CC1CCN(CC1)C(=O)CCc1c[nH]c2c1cccc2
• InChI: InChI=1S/C21H27N5O2/c1-25-19(23-24-20(25)14-27)12-15-8-10-26(11-9-15)21(28)7-6-16-13-22-18-5-3-2-4-17(16)18/h2-5,13,15,22,27H,6-12,14H2,1H3
• InChIKey: FPBXPLIAZZYZHX-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)-3-(1H-indol-3-yl)propan-1-one
• IUPAC传统名: 1-(4-{[5-(hydroxymethyl)-4-methyl-1,2,4-triazol-3-yl]methyl}piperidin-1-yl)-3-(1H-indol-3-yl)propan-1-one
• 别名: [5-({1-[3-(1H-indol-3-yl)propanoyl]piperidin-4-yl}methyl)-4-methyl-4H-1,2,4-triazol-3-yl]methanol

理论计算性质

JChem

• Acid pKa: 13.837738
• 质子受体: 4
• 质子供体: 2
• LogD (pH = 5.5): 0.826371
• LogD (pH = 7.4): 0.82666975
• Log P: 0.82667375
• 摩尔折射率: 109.6913 cm^3
• 极化性: 42.250114 Å^3
• 极化表面积: 87.04 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: 4
• 质子供体: 2
• Log P: -0.64
• LOG S: -2.75
• 极化表面积: 87.04 Å^2
• 可自由旋转的化学键: 6