[5-({1-[(2-butyl-1H-imidazol-4-yl)methyl]piperidin-4-yl}methyl)-4-methyl-4H-1,2,4-triazol-3-yl]methanol

• ChemBase编号: 578654
• 分子式: C18H30N6O
• 平均质量: 346.4704
• 单一同位素质量: 346.24810961
• SMILES: n1(c(nnc1CO)CC1CCN(Cc2nc([nH]c2)CCCC)CC1)C
• Canonical SMILES: CCCCc1[nH]cc(n1)CN1CCC(CC1)Cc1nnc(n1C)CO
• InChI: InChI=1S/C18H30N6O/c1-3-4-5-16-19-11-15(20-16)12-24-8-6-14(7-9-24)10-17-21-22-18(13-25)23(17)2/h11,14,25H,3-10,12-13H2,1-2H3,(H,19,20)
• InChIKey: WRUPCJNICAUMOR-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 13.179503
• 质子受体: 5
• 质子供体: 2
• LogD (pH = 5.5): -1.4049832
• LogD (pH = 7.4): 0.1798459
• Log P: 0.6223218
• 摩尔折射率: 100.3255 cm^3
• 极化性: 37.793716 Å^3
• 极化表面积: 82.86 Å^2
• 可自由旋转的化学键: 8
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 5
• 质子供体: 2
• Log P: 0.15
• LOG S: -2.16
• 极化表面积: 82.86 Å^2
• 可自由旋转的化学键: 8