2-phenyl-1-{1-[2-(4H-1,2,4-triazol-4-yl)pyridine-4-carbonyl]piperidin-4-yl}ethan-1-ol

• ChemBase编号: 662995
• 分子式: C21H23N5O2
• 平均质量: 377.43962
• 单一同位素质量: 377.185175
• SMILES: n1(c2cc(C(=O)N3CCC(C(Cc4ccccc4)O)CC3)ccn2)cnnc1
• Canonical SMILES: OC(C1CCN(CC1)C(=O)c1ccnc(c1)n1cnnc1)Cc1ccccc1
• InChI: InChI=1S/C21H23N5O2/c27-19(12-16-4-2-1-3-5-16)17-7-10-25(11-8-17)21(28)18-6-9-22-20(13-18)26-14-23-24-15-26/h1-6,9,13-15,17,19,27H,7-8,10-12H2
• InChIKey: RRYKTWBCWBCLOU-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 2-phenyl-1-{1-[2-(4H-1,2,4-triazol-4-yl)pyridine-4-carbonyl]piperidin-4-yl}ethan-1-ol
• IUPAC传统名: 2-phenyl-1-{1-[2-(1,2,4-triazol-4-yl)pyridine-4-carbonyl]piperidin-4-yl}ethanol
• 别名: 2-phenyl-1-{1-[2-(4H-1,2,4-triazol-4-yl)isonicotinoyl]-4-piperidinyl}ethanol

理论计算性质

JChem

• Acid pKa: 14.834474
• 质子受体: 5
• 质子供体: 1
• LogD (pH = 5.5): 1.3019853
• LogD (pH = 7.4): 1.302294
• Log P: 1.302298
• 摩尔折射率: 118.8311 cm^3
• 极化性: 40.10726 Å^3
• 极化表面积: 84.14 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: 5
• 质子供体: 1
• Log P: 0.0
• LOG S: -3.26
• 极化表面积: 84.14 Å^2
• 可自由旋转的化学键: 5