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

• ChemBase编号: 522870
• 分子式: C19H31N7
• 平均质量: 357.49634
• 单一同位素质量: 357.26409403
• SMILES: n1(c(nnc1CN1CCCCC1)C1CN(Cc2c(nc[nH]2)C)CCC1)C
• Canonical SMILES: Cn1c(nnc1C1CCCN(C1)Cc1[nH]cnc1C)CN1CCCCC1
• InChI: InChI=1S/C19H31N7/c1-15-17(21-14-20-15)12-26-10-6-7-16(11-26)19-23-22-18(24(19)2)13-25-8-4-3-5-9-25/h14,16H,3-13H2,1-2H3,(H,20,21)
• InChIKey: KXAUYHBZCQDNTH-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 14.055673
• 质子受体: 5
• 质子供体: 1
• LogD (pH = 5.5): -3.7293181
• LogD (pH = 7.4): -0.5397692
• Log P: 0.40590194
• 摩尔折射率: 106.1868 cm^3
• 极化性: 39.809475 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: 1.1
• LOG S: -1.74
• 极化表面积: 65.87 Å^2
• 可自由旋转的化学键: 5