(5-{1-[(2,3-dimethyl-1H-indol-7-yl)methyl]piperidin-4-yl}-4-methyl-4H-1,2,4-triazol-3-yl)methanol

• ChemBase编号: 785115
• 分子式: C20H27N5O
• 平均质量: 353.46128
• 单一同位素质量: 353.22156051
• SMILES: n1(c(nnc1CO)C1CCN(Cc2c3[nH]c(c(c3ccc2)C)C)CC1)C
• Canonical SMILES: OCc1nnc(n1C)C1CCN(CC1)Cc1cccc2c1[nH]c(c2C)C
• InChI: InChI=1S/C20H27N5O/c1-13-14(2)21-19-16(5-4-6-17(13)19)11-25-9-7-15(8-10-25)20-23-22-18(12-26)24(20)3/h4-6,15,21,26H,7-12H2,1-3H3
• InChIKey: OYILGLFGXXCJJH-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: (5-{1-[(2,3-dimethyl-1H-indol-7-yl)methyl]piperidin-4-yl}-4-methyl-4H-1,2,4-triazol-3-yl)methanol
• IUPAC传统名: (5-{1-[(2,3-dimethyl-1H-indol-7-yl)methyl]piperidin-4-yl}-4-methyl-1,2,4-triazol-3-yl)methanol
• 别名: (5-{1-[(2,3-dimethyl-1H-indol-7-yl)methyl]piperidin-4-yl}-4-methyl-4H-1,2,4-triazol-3-yl)methanol

理论计算性质

JChem

• Acid pKa: 13.833716
• 质子受体: 4
• 质子供体: 2
• LogD (pH = 5.5): -1.6870604
• LogD (pH = 7.4): -0.15344046
• Log P: 1.5697253
• 摩尔折射率: 106.3256 cm^3
• 极化性: 40.577927 Å^3
• 极化表面积: 69.97 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: 1.72
• LOG S: -2.24
• 极化表面积: 69.97 Å^2
• 可自由旋转的化学键: 4