1-{3-[2-(2-methylphenyl)ethyl]piperidin-1-yl}-3-(1H-pyrazol-4-yl)propan-1-one

• ChemBase编号: 653628
• 分子式: C20H27N3O
• 平均质量: 325.44788
• 单一同位素质量: 325.2154125
• SMILES: N1(C(=O)CCc2c[nH]nc2)CC(CCc2c(C)cccc2)CCC1
• Canonical SMILES: O=C(N1CCCC(C1)CCc1ccccc1C)CCc1c[nH]nc1
• InChI: InChI=1S/C20H27N3O/c1-16-5-2-3-7-19(16)10-8-17-6-4-12-23(15-17)20(24)11-9-18-13-21-22-14-18/h2-3,5,7,13-14,17H,4,6,8-12,15H2,1H3,(H,21,22)
• InChIKey: NPHHRXSATHNIMW-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 14.310016
• 质子受体: 2
• 质子供体: 1
• LogD (pH = 5.5): 3.751715
• LogD (pH = 7.4): 3.751856
• Log P: 3.751858
• 摩尔折射率: 98.2214 cm^3
• 极化性: 37.317043 Å^3
• 极化表面积: 48.99 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: 2
• 质子供体: 1
• Log P: 2.86
• LOG S: -4.62
• 极化表面积: 48.99 Å^2
• 可自由旋转的化学键: 6