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

• ChemBase编号: 453317
• 分子式: C22H30N4O2
• 平均质量: 382.4992
• 单一同位素质量: 382.23687622
• SMILES: n1c(n[nH]c1C)CCC(=O)N1CC(C(=O)c2ccc(C(C)(C)C)cc2)CCC1
• Canonical SMILES: Cc1[nH]nc(n1)CCC(=O)N1CCCC(C1)C(=O)c1ccc(cc1)C(C)(C)C
• InChI: InChI=1S/C22H30N4O2/c1-15-23-19(25-24-15)11-12-20(27)26-13-5-6-17(14-26)21(28)16-7-9-18(10-8-16)22(2,3)4/h7-10,17H,5-6,11-14H2,1-4H3,(H,23,24,25)
• InChIKey: MVQHJEUXUNKXBI-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 1-[3-(4-tert-butylbenzoyl)piperidin-1-yl]-3-(5-methyl-1H-1,2,4-triazol-3-yl)propan-1-one
• IUPAC传统名: 1-[3-(4-tert-butylbenzoyl)piperidin-1-yl]-3-(5-methyl-1H-1,2,4-triazol-3-yl)propan-1-one
• 别名: (4-tert-butylphenyl){1-[3-(5-methyl-1H-1,2,4-triazol-3-yl)propanoyl]piperidin-3-yl}methanone

理论计算性质

JChem

• Acid pKa: 9.131255
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): 3.2558324
• LogD (pH = 7.4): 3.248855
• Log P: 3.2566268
• 摩尔折射率: 111.2044 cm^3
• 极化性: 42.003296 Å^3
• 极化表面积: 78.95 Å^2
• 可自由旋转的化学键: 6
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 4
• 质子供体: 1
• Log P: 2.96
• LOG S: -4.52
• 极化表面积: 78.95 Å^2
• 可自由旋转的化学键: 6