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

• ChemBase编号: 825612
• 分子式: C20H30N4O
• 平均质量: 342.4784
• 单一同位素质量: 342.2419616
• SMILES: n1(c(nnc1CO)CC1CCN(CCC(c2ccccc2)C)CC1)C
• Canonical SMILES: OCc1nnc(n1C)CC1CCN(CC1)CCC(c1ccccc1)C
• InChI: InChI=1S/C20H30N4O/c1-16(18-6-4-3-5-7-18)8-11-24-12-9-17(10-13-24)14-19-21-22-20(15-25)23(19)2/h3-7,16-17,25H,8-15H2,1-2H3
• InChIKey: JRHQRHQXSMYHNN-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 13.839819
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): -1.4589065
• LogD (pH = 7.4): -0.32806465
• Log P: 1.966831
• 摩尔折射率: 103.5279 cm^3
• 极化性: 39.13703 Å^3
• 极化表面积: 54.18 Å^2
• 可自由旋转的化学键: 7
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 4
• 质子供体: 1
• Log P: 1.55
• LOG S: -2.02
• 极化表面积: 54.18 Å^2
• 可自由旋转的化学键: 7