(5-{1-[(6-methoxypyridin-3-yl)methyl]piperidin-4-yl}-4-methyl-4H-1,2,4-triazol-3-yl)methanol

• ChemBase编号: 553190
• 分子式: C16H23N5O2
• 平均质量: 317.38612
• 单一同位素质量: 317.185175
• SMILES: n1(c(nnc1CO)C1CCN(Cc2cnc(cc2)OC)CC1)C
• Canonical SMILES: COc1ccc(cn1)CN1CCC(CC1)c1nnc(n1C)CO
• InChI: InChI=1S/C16H23N5O2/c1-20-14(11-22)18-19-16(20)13-5-7-21(8-6-13)10-12-3-4-15(23-2)17-9-12/h3-4,9,13,22H,5-8,10-11H2,1-2H3
• InChIKey: YLWZDYNPNLFJTL-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: (5-{1-[(6-methoxypyridin-3-yl)methyl]piperidin-4-yl}-4-methyl-4H-1,2,4-triazol-3-yl)methanol
• IUPAC传统名: (5-{1-[(6-methoxypyridin-3-yl)methyl]piperidin-4-yl}-4-methyl-1,2,4-triazol-3-yl)methanol
• 别名: (5-{1-[(6-methoxypyridin-3-yl)methyl]piperidin-4-yl}-4-methyl-4H-1,2,4-triazol-3-yl)methanol

理论计算性质

JChem

• Acid pKa: 13.833868
• 质子受体: 6
• 质子供体: 1
• LogD (pH = 5.5): -2.374473
• LogD (pH = 7.4): -0.62776494
• Log P: -0.022905607
• 摩尔折射率: 89.668 cm^3
• 极化性: 33.483505 Å^3
• 极化表面积: 76.3 Å^2
• 可自由旋转的化学键: 5
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 6
• 质子供体: 1
• Log P: -0.02
• LOG S: -1.8
• 极化表面积: 76.3 Å^2
• 可自由旋转的化学键: 5