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

• ChemBase编号: 857609
• 分子式: C18H29N7
• 平均质量: 343.46976
• 单一同位素质量: 343.24844396
• SMILES: c1(n(nc(n1)CC1CCN(CC1)C)C1CCCCC1)Cn1nncc1
• Canonical SMILES: CN1CCC(CC1)Cc1nn(c(n1)Cn1nncc1)C1CCCCC1
• InChI: InChI=1S/C18H29N7/c1-23-10-7-15(8-11-23)13-17-20-18(14-24-12-9-19-22-24)25(21-17)16-5-3-2-4-6-16/h9,12,15-16H,2-8,10-11,13-14H2,1H3
• InChIKey: ZXXPBZAOALFNRJ-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• 质子受体: 5
• 质子供体: 0
• LogD (pH = 5.5): -0.9877727
• LogD (pH = 7.4): 0.69813555
• Log P: 2.2289462
• 摩尔折射率: 121.2755 cm^3
• 极化性: 37.393955 Å^3
• 极化表面积: 64.66 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: 2.11
• LOG S: -2.5
• 极化表面积: 64.66 Å^2
• 可自由旋转的化学键: 5