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

• ChemBase编号: 660578
• 分子式: C18H29N7
• 平均质量: 343.46976
• 单一同位素质量: 343.24844396
• SMILES: n1(c(nnc1CN1CCCCC1)C1CN(Cc2nc[nH]c2)CCC1)C
• Canonical SMILES: Cn1c(nnc1C1CCCN(C1)Cc1c[nH]cn1)CN1CCCCC1
• InChI: InChI=1S/C18H29N7/c1-23-17(13-24-7-3-2-4-8-24)21-22-18(23)15-6-5-9-25(11-15)12-16-10-19-14-20-16/h10,14-15H,2-9,11-13H2,1H3,(H,19,20)
• InChIKey: ZEZSZDAILHUWBB-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 12.908643
• 质子受体: 5
• 质子供体: 1
• LogD (pH = 5.5): -2.9399483
• LogD (pH = 7.4): -0.10838987
• Log P: 0.43600255
• 摩尔折射率: 101.1956 cm^3
• 极化性: 38.044426 Å^3
• 极化表面积: 65.87 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: 1
• Log P: 0.64
• LOG S: -1.24
• 极化表面积: 65.87 Å^2
• 可自由旋转的化学键: 5