1-(4-methyl-1H-imidazole-2-carbonyl)-3-{[4-(pyrrolidin-1-ylmethyl)-1H-1,2,3-triazol-1-yl]methyl}piperidine

• ChemBase编号: 385604
• 分子式: C18H27N7O
• 平均质量: 357.45328
• 单一同位素质量: 357.22770852
• SMILES: c1(nc(c[nH]1)C)C(=O)N1CC(Cn2nnc(c2)CN2CCCC2)CCC1
• Canonical SMILES: Cc1c[nH]c(n1)C(=O)N1CCCC(C1)Cn1nnc(c1)CN1CCCC1
• InChI: InChI=1S/C18H27N7O/c1-14-9-19-17(20-14)18(26)24-8-4-5-15(10-24)11-25-13-16(21-22-25)12-23-6-2-3-7-23/h9,13,15H,2-8,10-12H2,1H3,(H,19,20)
• InChIKey: FQRSTJRIRILXKV-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 11.242948
• 质子受体: 5
• 质子供体: 1
• LogD (pH = 5.5): -1.4304583
• LogD (pH = 7.4): 0.15695748
• Log P: 0.44937357
• 摩尔折射率: 111.0154 cm^3
• 极化性: 37.626606 Å^3
• 极化表面积: 82.94 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: 0.06
• LOG S: -3.17
• 极化表面积: 82.94 Å^2
• 可自由旋转的化学键: 5