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

• ChemBase编号: 580352
• 分子式: C18H19N5O2S
• 平均质量: 369.44076
• 单一同位素质量: 369.12594587
• SMILES: n1(c2nc(C(=O)N3CCC(C(c4sccc4)O)CC3)ccc2)cnnc1
• Canonical SMILES: O=C(c1cccc(n1)n1cnnc1)N1CCC(CC1)C(c1cccs1)O
• InChI: InChI=1S/C18H19N5O2S/c24-17(15-4-2-10-26-15)13-6-8-22(9-7-13)18(25)14-3-1-5-16(21-14)23-11-19-20-12-23/h1-5,10-13,17,24H,6-9H2
• InChIKey: BVBXFCOAIVGKEB-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 13.816727
• 质子受体: 5
• 质子供体: 1
• LogD (pH = 5.5): 1.3122666
• LogD (pH = 7.4): 1.312367
• Log P: 1.3123684
• 摩尔折射率: 110.594 cm^3
• 极化性: 37.04757 Å^3
• 极化表面积: 84.14 Å^2
• 可自由旋转的化学键: 4
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 5
• 质子供体: 1
• Log P: -0.16
• LOG S: -3.07
• 极化表面积: 84.14 Å^2
• 可自由旋转的化学键: 4