3-{1-[6-(4H-1,2,4-triazol-4-yl)pyridine-3-carbonyl]piperidin-4-yl}phenol

• ChemBase编号: 851707
• 分子式: C19H19N5O2
• 平均质量: 349.38646
• 单一同位素质量: 349.15387487
• SMILES: n1(c2ncc(C(=O)N3CCC(c4cc(O)ccc4)CC3)cc2)cnnc1
• Canonical SMILES: Oc1cccc(c1)C1CCN(CC1)C(=O)c1ccc(nc1)n1cnnc1
• InChI: InChI=1S/C19H19N5O2/c25-17-3-1-2-15(10-17)14-6-8-23(9-7-14)19(26)16-4-5-18(20-11-16)24-12-21-22-13-24/h1-5,10-14,25H,6-9H2
• InChIKey: WRNWOUFGXHVEGR-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 3-{1-[6-(4H-1,2,4-triazol-4-yl)pyridine-3-carbonyl]piperidin-4-yl}phenol
• IUPAC传统名: 3-{1-[6-(1,2,4-triazol-4-yl)pyridine-3-carbonyl]piperidin-4-yl}phenol
• 别名: 3-(1-{[6-(4H-1,2,4-triazol-4-yl)pyridin-3-yl]carbonyl}piperidin-4-yl)phenol

理论计算性质

JChem

• Acid pKa: 9.454668
• 质子受体: 5
• 质子供体: 1
• LogD (pH = 5.5): 1.4179028
• LogD (pH = 7.4): 1.4145648
• Log P: 1.4183601
• 摩尔折射率: 110.0175 cm^3
• 极化性: 36.491116 Å^3
• 极化表面积: 84.14 Å^2
• 可自由旋转的化学键: 3
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 5
• 质子供体: 1
• Log P: 0.18
• LOG S: -2.63
• 极化表面积: 84.14 Å^2
• 可自由旋转的化学键: 3