3-chloro-2-{4-[(4-methyl-4H-1,2,4-triazol-3-yl)methyl]piperidin-1-yl}-5-(trifluoromethyl)pyridine

• ChemBase编号: 625468
• 分子式: C15H17ClF3N5
• 平均质量: 359.7771896
• 单一同位素质量: 359.11245791
• SMILES: c1(n(cnn1)C)CC1CCN(c2ncc(C(F)(F)F)cc2Cl)CC1
• Canonical SMILES: Clc1cc(cnc1N1CCC(CC1)Cc1nncn1C)C(F)(F)F
• InChI: InChI=1S/C15H17ClF3N5/c1-23-9-21-22-13(23)6-10-2-4-24(5-3-10)14-12(16)7-11(8-20-14)15(17,18)19/h7-10H,2-6H2,1H3
• InChIKey: KQOAHFCYXQKNJF-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 3-chloro-2-{4-[(4-methyl-4H-1,2,4-triazol-3-yl)methyl]piperidin-1-yl}-5-(trifluoromethyl)pyridine
• IUPAC传统名: 3-chloro-2-{4-[(4-methyl-1,2,4-triazol-3-yl)methyl]piperidin-1-yl}-5-(trifluoromethyl)pyridine
• 别名: 3-chloro-2-{4-[(4-methyl-4H-1,2,4-triazol-3-yl)methyl]piperidin-1-yl}-5-(trifluoromethyl)pyridine

理论计算性质

JChem

• 质子受体: 4
• 质子供体: 0
• LogD (pH = 5.5): 2.6605158
• LogD (pH = 7.4): 2.6660202
• Log P: 2.6660907
• 摩尔折射率: 88.3014 cm^3
• 极化性: 31.242764 Å^3
• 极化表面积: 46.84 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: 3
• 质子供体: 0
• Log P: 2.66
• LOG S: -4.1
• 极化表面积: 46.84 Å^2
• 可自由旋转的化学键: 3