2-(3-{[4-(4H-1,2,4-triazol-3-yl)piperidin-1-yl]methyl}phenoxymethyl)pyridine

• ChemBase编号: 721476
• 分子式: C20H23N5O
• 平均质量: 349.42952
• 单一同位素质量: 349.19026038
• SMILES: c1(nnc[nH]1)C1CCN(Cc2cc(OCc3ncccc3)ccc2)CC1
• Canonical SMILES: c1ccc(nc1)COc1cccc(c1)CN1CCC(CC1)c1nnc[nH]1
• InChI: InChI=1S/C20H23N5O/c1-2-9-21-18(5-1)14-26-19-6-3-4-16(12-19)13-25-10-7-17(8-11-25)20-22-15-23-24-20/h1-6,9,12,15,17H,7-8,10-11,13-14H2,(H,22,23,24)
• InChIKey: WOXUAWFTXYYPGR-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 10.947592
• 质子受体: 5
• 质子供体: 1
• LogD (pH = 5.5): -1.2219477
• LogD (pH = 7.4): 0.52129394
• Log P: 1.6590891
• 摩尔折射率: 102.4053 cm^3
• 极化性: 38.83217 Å^3
• 极化表面积: 66.93 Å^2
• 可自由旋转的化学键: 6
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 5
• 质子供体: 1
• Log P: 1.37
• LOG S: -0.61
• 极化表面积: 66.93 Å^2
• 可自由旋转的化学键: 6