3-(5-methyl-1H-1,2,4-triazol-3-yl)-1-{3-[2-(2-methylphenyl)ethyl]piperidin-1-yl}propan-1-one

• ChemBase编号: 504758
• 分子式: C20H28N4O
• 平均质量: 340.46252
• 单一同位素质量: 340.22631154
• SMILES: n1c(n[nH]c1C)CCC(=O)N1CC(CCc2c(C)cccc2)CCC1
• Canonical SMILES: Cc1[nH]nc(n1)CCC(=O)N1CCCC(C1)CCc1ccccc1C
• InChI: InChI=1S/C20H28N4O/c1-15-6-3-4-8-18(15)10-9-17-7-5-13-24(14-17)20(25)12-11-19-21-16(2)22-23-19/h3-4,6,8,17H,5,7,9-14H2,1-2H3,(H,21,22,23)
• InChIKey: JTEYXBZRODTRTF-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 9.131255
• 质子受体: 3
• 质子供体: 1
• LogD (pH = 5.5): 3.5049207
• LogD (pH = 7.4): 3.4979439
• Log P: 3.5057156
• 摩尔折射率: 101.4453 cm^3
• 极化性: 38.19216 Å^3
• 极化表面积: 61.88 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: 3
• 质子供体: 1
• Log P: 3.27
• LOG S: -4.47
• 极化表面积: 61.88 Å^2
• 可自由旋转的化学键: 6