3-[2-(2-methylphenyl)ethyl]-1-[2-(1H-1,2,4-triazol-3-yl)benzoyl]piperidine

• ChemBase编号: 620826
• 分子式: C23H26N4O
• 平均质量: 374.47874
• 单一同位素质量: 374.21066147
• SMILES: C(=O)(N1CC(CCc2c(C)cccc2)CCC1)c1c(c2nc[nH]n2)cccc1
• Canonical SMILES: O=C(c1ccccc1c1nc[nH]n1)N1CCCC(C1)CCc1ccccc1C
• InChI: InChI=1S/C23H26N4O/c1-17-7-2-3-9-19(17)13-12-18-8-6-14-27(15-18)23(28)21-11-5-4-10-20(21)22-24-16-25-26-22/h2-5,7,9-11,16,18H,6,8,12-15H2,1H3,(H,24,25,26)
• InChIKey: UFAJIILGUBBFRL-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 3-[2-(2-methylphenyl)ethyl]-1-[2-(1H-1,2,4-triazol-3-yl)benzoyl]piperidine
• IUPAC传统名: 3-[2-(2-methylphenyl)ethyl]-1-[2-(1H-1,2,4-triazol-3-yl)benzoyl]piperidine
• 别名: 3-[2-(2-methylphenyl)ethyl]-1-[2-(1H-1,2,4-triazol-3-yl)benzoyl]piperidine

理论计算性质

JChem

• Acid pKa: 8.823828
• 质子受体: 3
• 质子供体: 1
• LogD (pH = 5.5): 4.885297
• LogD (pH = 7.4): 4.869775
• Log P: 4.885538
• 摩尔折射率: 124.1542 cm^3
• 极化性: 42.821617 Å^3
• 极化表面积: 61.88 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: 3
• 质子供体: 1
• Log P: 3.31
• LOG S: -4.76
• 极化表面积: 61.88 Å^2
• 可自由旋转的化学键: 5