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

• ChemBase编号: 615087
• 分子式: C18H28N8
• 平均质量: 356.46852
• 单一同位素质量: 356.24369294
• SMILES: c1(n(c(nn1)C1CCN(CC1)C1CCNCC1)C1CC1)Cn1ncnc1
• Canonical SMILES: N1CCC(CC1)N1CCC(CC1)c1nnc(n1C1CC1)Cn1ncnc1
• InChI: InChI=1S/C18H28N8/c1-2-16(1)26-17(11-25-13-20-12-21-25)22-23-18(26)14-5-9-24(10-6-14)15-3-7-19-8-4-15/h12-16,19H,1-11H2
• InChIKey: XUEAPSCRIGMRDG-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• 质子受体: 6
• 质子供体: 1
• LogD (pH = 5.5): -6.0039663
• LogD (pH = 7.4): -3.813924
• Log P: -0.6240065
• 摩尔折射率: 113.6774 cm^3
• 极化性: 38.20533 Å^3
• 极化表面积: 76.69 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: 6
• 质子供体: 1
• Log P: -0.52
• LOG S: -1.66
• 极化表面积: 76.69 Å^2
• 可自由旋转的化学键: 5