2-[2-(pyridin-3-yl)piperidine-1-carbonyl]-6-(4H-1,2,4-triazol-4-yl)pyridine

• ChemBase编号: 736169
• 分子式: C18H18N6O
• 平均质量: 334.37512
• 单一同位素质量: 334.15420923
• SMILES: N1(C(=O)c2nc(n3cnnc3)ccc2)C(c2cnccc2)CCCC1
• Canonical SMILES: O=C(N1CCCCC1c1cccnc1)c1cccc(n1)n1cnnc1
• InChI: InChI=1S/C18H18N6O/c25-18(15-6-3-8-17(22-15)23-12-20-21-13-23)24-10-2-1-7-16(24)14-5-4-9-19-11-14/h3-6,8-9,11-13,16H,1-2,7,10H2
• InChIKey: SYKBSJGGYOGBAC-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• 质子受体: 5
• 质子供体: 0
• LogD (pH = 5.5): 1.1848326
• LogD (pH = 7.4): 1.2525662
• Log P: 1.2535204
• 摩尔折射率: 105.1469 cm^3
• 极化性: 34.988743 Å^3
• 极化表面积: 76.8 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: 0
• Log P: -0.26
• LOG S: -1.43
• 极化表面积: 76.8 Å^2
• 可自由旋转的化学键: 3