2-methyl-6-{3-methyl-5-[1-(oxan-4-yl)piperidin-3-yl]-1H-1,2,4-triazol-1-yl}pyridine

• ChemBase编号: 852405
• 分子式: C19H27N5O
• 平均质量: 341.45058
• 单一同位素质量: 341.22156051
• SMILES: n1(c(nc(n1)C)C1CN(C2CCOCC2)CCC1)c1nc(ccc1)C
• Canonical SMILES: Cc1nn(c(n1)C1CCCN(C1)C1CCOCC1)c1cccc(n1)C
• InChI: InChI=1S/C19H27N5O/c1-14-5-3-7-18(20-14)24-19(21-15(2)22-24)16-6-4-10-23(13-16)17-8-11-25-12-9-17/h3,5,7,16-17H,4,6,8-13H2,1-2H3
• InChIKey: XONXNUOYFNVGPE-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 2-methyl-6-{3-methyl-5-[1-(oxan-4-yl)piperidin-3-yl]-1H-1,2,4-triazol-1-yl}pyridine
• IUPAC传统名: 2-methyl-6-{3-methyl-5-[1-(oxan-4-yl)piperidin-3-yl]-1,2,4-triazol-1-yl}pyridine
• 别名: 2-methyl-6-{3-methyl-5-[1-(tetrahydro-2H-pyran-4-yl)piperidin-3-yl]-1H-1,2,4-triazol-1-yl}pyridine

理论计算性质

JChem

• 质子受体: 5
• 质子供体: 0
• LogD (pH = 5.5): -1.1792895
• LogD (pH = 7.4): 0.45112282
• Log P: 2.122426
• 摩尔折射率: 99.4548 cm^3
• 极化性: 37.58032 Å^3
• 极化表面积: 56.07 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: 3.29
• LOG S: -3.49
• 极化表面积: 56.07 Å^2
• 可自由旋转的化学键: 3