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

• ChemBase编号: 326686
• 分子式: C14H18ClN5
• 平均质量: 291.77922
• 单一同位素质量: 291.12507328
• SMILES: c1(n(cnn1)C)C1CCN(Cc2c(Cl)cncc2)CC1
• Canonical SMILES: Clc1cnccc1CN1CCC(CC1)c1nncn1C
• InChI: InChI=1S/C14H18ClN5/c1-19-10-17-18-14(19)11-3-6-20(7-4-11)9-12-2-5-16-8-13(12)15/h2,5,8,10-11H,3-4,6-7,9H2,1H3
• InChIKey: AFKOZEVBVDLUAC-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• 质子受体: 4
• 质子供体: 0
• LogD (pH = 5.5): -1.1341377
• LogD (pH = 7.4): 0.49550772
• Log P: 0.83853614
• 摩尔折射率: 81.5532 cm^3
• 极化性: 30.383528 Å^3
• 极化表面积: 46.84 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: 4
• 质子供体: 0
• Log P: 0.77
• LOG S: -0.98
• 极化表面积: 46.84 Å^2
• 可自由旋转的化学键: 3