(5-{[1-(1H-indol-4-ylmethyl)piperidin-4-yl]methyl}-4-phenyl-4H-1,2,4-triazol-3-yl)methanol

• ChemBase编号: 510301
• 分子式: C24H27N5O
• 平均质量: 401.50408
• 单一同位素质量: 401.22156051
• SMILES: c1(n(c(nn1)CO)c1ccccc1)CC1CCN(Cc2c3c([nH]cc3)ccc2)CC1
• Canonical SMILES: OCc1nnc(n1c1ccccc1)CC1CCN(CC1)Cc1cccc2c1cc[nH]2
• InChI: InChI=1S/C24H27N5O/c30-17-24-27-26-23(29(24)20-6-2-1-3-7-20)15-18-10-13-28(14-11-18)16-19-5-4-8-22-21(19)9-12-25-22/h1-9,12,18,25,30H,10-11,13-17H2
• InChIKey: VBVBXUMGSBFFNH-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: (5-{[1-(1H-indol-4-ylmethyl)piperidin-4-yl]methyl}-4-phenyl-4H-1,2,4-triazol-3-yl)methanol
• IUPAC传统名: (5-{[1-(1H-indol-4-ylmethyl)piperidin-4-yl]methyl}-4-phenyl-1,2,4-triazol-3-yl)methanol
• 别名: (5-{[1-(1H-indol-4-ylmethyl)piperidin-4-yl]methyl}-4-phenyl-4H-1,2,4-triazol-3-yl)methanol

理论计算性质

JChem

• Acid pKa: 13.79273
• 质子受体: 4
• 质子供体: 2
• LogD (pH = 5.5): -0.67475295
• LogD (pH = 7.4): 0.63166434
• Log P: 2.7033024
• 摩尔折射率: 130.8067 cm^3
• 极化性: 47.44888 Å^3
• 极化表面积: 69.97 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: 2.34
• LOG S: -3.12
• 极化表面积: 69.97 Å^2
• 可自由旋转的化学键: 6