1-[3-(1-butyl-1H-imidazol-2-yl)piperidin-1-yl]-3-(5-methyl-1H-1,2,4-triazol-3-yl)propan-1-one

• ChemBase编号: 539219
• 分子式: C18H28N6O
• 平均质量: 344.45452
• 单一同位素质量: 344.23245955
• SMILES: c1(C2CN(C(=O)CCc3nc([nH]n3)C)CCC2)n(ccn1)CCCC
• Canonical SMILES: CCCCn1ccnc1C1CCCN(C1)C(=O)CCc1n[nH]c(n1)C
• InChI: InChI=1S/C18H28N6O/c1-3-4-10-23-12-9-19-18(23)15-6-5-11-24(13-15)17(25)8-7-16-20-14(2)21-22-16/h9,12,15H,3-8,10-11,13H2,1-2H3,(H,20,21,22)
• InChIKey: CTTUGCXCMNGLDS-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 9.1318655
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): 1.0455794
• LogD (pH = 7.4): 1.7096647
• Log P: 1.7469507
• 摩尔折射率: 98.3015 cm^3
• 极化性: 36.93451 Å^3
• 极化表面积: 79.7 Å^2
• 可自由旋转的化学键: 7
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 4
• 质子供体: 1
• Log P: 1.13
• LOG S: -2.68
• 极化表面积: 79.7 Å^2
• 可自由旋转的化学键: 7