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

• ChemBase编号: 380219
• 分子式: C20H30N6
• 平均质量: 354.4924
• 单一同位素质量: 354.25319499
• SMILES: n1(c(nnc1C1CCN(c2cc(ncc2)C)CC1)CN1CCCCC1)C
• Canonical SMILES: Cc1nccc(c1)N1CCC(CC1)c1nnc(n1C)CN1CCCCC1
• InChI: InChI=1S/C20H30N6/c1-16-14-18(6-9-21-16)26-12-7-17(8-13-26)20-23-22-19(24(20)2)15-25-10-4-3-5-11-25/h6,9,14,17H,3-5,7-8,10-13,15H2,1-2H3
• InChIKey: FWHXZAKLKJSFLL-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 2-methyl-4-{4-[4-methyl-5-(piperidin-1-ylmethyl)-4H-1,2,4-triazol-3-yl]piperidin-1-yl}pyridine
• IUPAC传统名: 2-methyl-4-{4-[4-methyl-5-(piperidin-1-ylmethyl)-1,2,4-triazol-3-yl]piperidin-1-yl}pyridine
• 别名: 2-methyl-4-{4-[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): -1.5196996
• LogD (pH = 7.4): 0.008277232
• Log P: 1.397438
• 摩尔折射率: 107.2375 cm^3
• 极化性: 39.86559 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: 2.4
• LOG S: -2.83
• 极化表面积: 50.08 Å^2
• 可自由旋转的化学键: 4