1-[1-(cyclohexylmethyl)-1H-1,2,3-triazole-4-carbonyl]-3-(4-methyl-4H-1,2,4-triazol-3-yl)piperidine

• ChemBase编号: 507060
• 分子式: C18H27N7O
• 平均质量: 357.45328
• 单一同位素质量: 357.22770852
• SMILES: c1(nnn(c1)CC1CCCCC1)C(=O)N1CC(c2n(cnn2)C)CCC1
• Canonical SMILES: O=C(c1nnn(c1)CC1CCCCC1)N1CCCC(C1)c1nncn1C
• InChI: InChI=1S/C18H27N7O/c1-23-13-19-21-17(23)15-8-5-9-24(11-15)18(26)16-12-25(22-20-16)10-14-6-3-2-4-7-14/h12-15H,2-11H2,1H3
• InChIKey: IUVQLYFQHQGIBT-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 1-[1-(cyclohexylmethyl)-1H-1,2,3-triazole-4-carbonyl]-3-(4-methyl-4H-1,2,4-triazol-3-yl)piperidine
• IUPAC传统名: 1-[1-(cyclohexylmethyl)-1,2,3-triazole-4-carbonyl]-3-(4-methyl-1,2,4-triazol-3-yl)piperidine
• 别名: 1-{[1-(cyclohexylmethyl)-1H-1,2,3-triazol-4-yl]carbonyl}-3-(4-methyl-4H-1,2,4-triazol-3-yl)piperidine

理论计算性质

JChem

• 质子受体: 5
• 质子供体: 0
• LogD (pH = 5.5): 1.5116267
• LogD (pH = 7.4): 1.5117828
• Log P: 1.5117848
• 摩尔折射率: 111.7138 cm^3
• 极化性: 36.99852 Å^3
• 极化表面积: 81.73 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: 7
• 质子供体: 0
• Log P: 0.19
• LOG S: -4.27
• 极化表面积: 81.73 Å^2
• 可自由旋转的化学键: 4