(5-{[1-(1H-indole-3-carbonyl)piperidin-4-yl]methyl}-4-methyl-4H-1,2,4-triazol-3-yl)methanol

• ChemBase编号: 526703
• 分子式: C19H23N5O2
• 平均质量: 353.41822
• 单一同位素质量: 353.185175
• SMILES: c1(C(=O)N2CCC(Cc3n(c(nn3)CO)C)CC2)c[nH]c2c1cccc2
• Canonical SMILES: OCc1nnc(n1C)CC1CCN(CC1)C(=O)c1c[nH]c2c1cccc2
• InChI: InChI=1S/C19H23N5O2/c1-23-17(21-22-18(23)12-25)10-13-6-8-24(9-7-13)19(26)15-11-20-16-5-3-2-4-14(15)16/h2-5,11,13,20,25H,6-10,12H2,1H3
• InChIKey: OHXAGCNJJIETBC-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 13.243351
• 质子受体: 4
• 质子供体: 2
• LogD (pH = 5.5): 0.401637
• LogD (pH = 7.4): 0.40193528
• Log P: 0.4019397
• 摩尔折射率: 101.0389 cm^3
• 极化性: 38.360493 Å^3
• 极化表面积: 87.04 Å^2
• 可自由旋转的化学键: 4
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 4
• 质子供体: 2
• Log P: -0.51
• LOG S: -2.65
• 极化表面积: 87.04 Å^2
• 可自由旋转的化学键: 4