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

• ChemBase编号: 424159
• 分子式: C20H30N6
• 平均质量: 354.4924
• 单一同位素质量: 354.25319499
• SMILES: n1(c(nnc1CN1CCCCC1)C1CN(c2cc(ncc2)C)CCC1)C
• Canonical SMILES: Cc1nccc(c1)N1CCCC(C1)c1nnc(n1C)CN1CCCCC1
• InChI: InChI=1S/C20H30N6/c1-16-13-18(8-9-21-16)26-12-6-7-17(14-26)20-23-22-19(24(20)2)15-25-10-4-3-5-11-25/h8-9,13,17H,3-7,10-12,14-15H2,1-2H3
• InChIKey: HQMOSDCZHRGBGF-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• 质子受体: 5
• 质子供体: 0
• LogD (pH = 5.5): -1.357662
• LogD (pH = 7.4): 0.16700272
• Log P: 1.5533456
• 摩尔折射率: 107.0835 cm^3
• 极化性: 39.865253 Å^3
• 极化表面积: 50.08 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: 4
• 质子供体: 0
• Log P: 2.43
• LOG S: -2.85
• 极化表面积: 50.08 Å^2
• 可自由旋转的化学键: 4