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

• ChemBase编号: 539299
• 分子式: C20H30N6
• 平均质量: 354.4924
• 单一同位素质量: 354.25319499
• SMILES: n1(c(nnc1CN1CCCCC1)C1CN(Cc2cnccc2)CCC1)C
• Canonical SMILES: Cn1c(nnc1C1CCCN(C1)Cc1cccnc1)CN1CCCCC1
• InChI: InChI=1S/C20H30N6/c1-24-19(16-25-10-3-2-4-11-25)22-23-20(24)18-8-6-12-26(15-18)14-17-7-5-9-21-13-17/h5,7,9,13,18H,2-4,6,8,10-12,14-16H2,1H3
• InChIKey: XGTIRJVBZMRAAC-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• 质子受体: 5
• 质子供体: 0
• LogD (pH = 5.5): -2.9785514
• LogD (pH = 7.4): 0.09314023
• Log P: 1.2553283
• 摩尔折射率: 106.6061 cm^3
• 极化性: 40.33203 Å^3
• 极化表面积: 50.08 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: 5
• 质子供体: 0
• Log P: 1.53
• LOG S: -0.78
• 极化表面积: 50.08 Å^2
• 可自由旋转的化学键: 5