1-[3-(2-methylphenyl)piperidin-1-yl]-3-(4H-1,2,4-triazol-4-yl)propan-1-one

• ChemBase编号: 816446
• 分子式: C17H22N4O
• 平均质量: 298.38278
• 单一同位素质量: 298.17936134
• SMILES: N1(C(=O)CCn2cnnc2)CC(c2c(C)cccc2)CCC1
• Canonical SMILES: O=C(N1CCCC(C1)c1ccccc1C)CCn1cnnc1
• InChI: InChI=1S/C17H22N4O/c1-14-5-2-3-7-16(14)15-6-4-9-21(11-15)17(22)8-10-20-12-18-19-13-20/h2-3,5,7,12-13,15H,4,6,8-11H2,1H3
• InChIKey: HFIFXJAUGOBOMP-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• 质子受体: 3
• 质子供体: 0
• LogD (pH = 5.5): 1.3356946
• LogD (pH = 7.4): 1.3359666
• Log P: 1.33597
• 摩尔折射率: 88.2751 cm^3
• 极化性: 32.831276 Å^3
• 极化表面积: 51.02 Å^2
• 可自由旋转的化学键: 4
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 3
• 质子供体: 0
• Log P: 1.98
• LOG S: -3.07
• 极化表面积: 51.02 Å^2
• 可自由旋转的化学键: 4