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

• ChemBase编号: 612349
• 分子式: C16H22ClN5
• 平均质量: 319.83238
• 单一同位素质量: 319.15637341
• SMILES: n1nc(cn1CC1CN(CCC1)CCC)c1cnc(cc1)Cl
• Canonical SMILES: CCCN1CCCC(C1)Cn1nnc(c1)c1ccc(nc1)Cl
• InChI: InChI=1S/C16H22ClN5/c1-2-7-21-8-3-4-13(10-21)11-22-12-15(19-20-22)14-5-6-16(17)18-9-14/h5-6,9,12-13H,2-4,7-8,10-11H2,1H3
• InChIKey: OVGSTUKPQRDOPQ-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• 质子受体: 4
• 质子供体: 0
• LogD (pH = 5.5): -0.3874411
• LogD (pH = 7.4): 0.558486
• Log P: 3.068149
• 摩尔折射率: 101.2347 cm^3
• 极化性: 35.539196 Å^3
• 极化表面积: 46.84 Å^2
• 可自由旋转的化学键: 5
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 4
• 质子供体: 0
• Log P: 2.61
• LOG S: -2.75
• 极化表面积: 46.84 Å^2
• 可自由旋转的化学键: 5