1-[(1-ethyl-1H-1,2,4-triazol-5-yl)methyl]-4-[4-methyl-5-(piperidin-1-ylmethyl)-4H-1,2,4-triazol-3-yl]piperidine

• ChemBase编号: 615282
• 分子式: C19H32N8
• 平均质量: 372.51098
• 单一同位素质量: 372.27499306
• SMILES: n1(c(nnc1C1CCN(Cc2ncnn2CC)CC1)CN1CCCCC1)C
• Canonical SMILES: CCn1ncnc1CN1CCC(CC1)c1nnc(n1C)CN1CCCCC1
• InChI: InChI=1S/C19H32N8/c1-3-27-17(20-15-21-27)13-26-11-7-16(8-12-26)19-23-22-18(24(19)2)14-25-9-5-4-6-10-25/h15-16H,3-14H2,1-2H3
• InChIKey: BDGLIGMRKUBNOM-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• 质子受体: 6
• 质子供体: 0
• LogD (pH = 5.5): -2.146268
• LogD (pH = 7.4): 0.28478095
• Log P: 0.48840806
• 摩尔折射率: 121.0701 cm^3
• 极化性: 40.76455 Å^3
• 极化表面积: 67.9 Å^2
• 可自由旋转的化学键: 6
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 6
• 质子供体: 0
• Log P: 1.33
• LOG S: -2.04
• 极化表面积: 67.9 Å^2
• 可自由旋转的化学键: 6