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

• ChemBase编号: 601470
• 分子式: C17H25N5O2
• 平均质量: 331.4127
• 单一同位素质量: 331.20082507
• SMILES: c1(nnn(c1)C1CCN(Cc2cnc(cc2)OC)CC1)C(O)(C)C
• Canonical SMILES: COc1ccc(cn1)CN1CCC(CC1)n1nnc(c1)C(O)(C)C
• InChI: InChI=1S/C17H25N5O2/c1-17(2,23)15-12-22(20-19-15)14-6-8-21(9-7-14)11-13-4-5-16(24-3)18-10-13/h4-5,10,12,14,23H,6-9,11H2,1-3H3
• InChIKey: ZDNZZFAOIISNHD-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 2-(1-{1-[(6-methoxypyridin-3-yl)methyl]piperidin-4-yl}-1H-1,2,3-triazol-4-yl)propan-2-ol
• IUPAC传统名: 2-(1-{1-[(6-methoxypyridin-3-yl)methyl]piperidin-4-yl}-1,2,3-triazol-4-yl)propan-2-ol
• 别名: 2-(1-{1-[(6-methoxy-3-pyridinyl)methyl]-4-piperidinyl}-1H-1,2,3-triazol-4-yl)-2-propanol

理论计算性质

JChem

• Acid pKa: 13.691057
• 质子受体: 6
• 质子供体: 1
• LogD (pH = 5.5): -0.9635769
• LogD (pH = 7.4): 0.7655226
• Log P: 1.3062754
• 摩尔折射率: 103.5028 cm^3
• 极化性: 35.39154 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: 0.31
• LOG S: -2.18
• 极化表面积: 76.3 Å^2
• 可自由旋转的化学键: 5