4-[3-(2-methoxybenzoyl)piperidin-1-yl]-2-methyl-6-(1H-pyrazol-1-yl)pyrimidine

• ChemBase编号: 702215
• 分子式: C21H23N5O2
• 平均质量: 377.43962
• 单一同位素质量: 377.185175
• SMILES: c1(nc(nc(n2nccc2)c1)C)N1CC(C(=O)c2c(OC)cccc2)CCC1
• Canonical SMILES: COc1ccccc1C(=O)C1CCCN(C1)c1nc(C)nc(c1)n1cccn1
• InChI: InChI=1S/C21H23N5O2/c1-15-23-19(13-20(24-15)26-12-6-10-22-26)25-11-5-7-16(14-25)21(27)17-8-3-4-9-18(17)28-2/h3-4,6,8-10,12-13,16H,5,7,11,14H2,1-2H3
• InChIKey: SPKWASRDTFXJBM-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 4-[3-(2-methoxybenzoyl)piperidin-1-yl]-2-methyl-6-(1H-pyrazol-1-yl)pyrimidine
• IUPAC传统名: 4-[3-(2-methoxybenzoyl)piperidin-1-yl]-2-methyl-6-(pyrazol-1-yl)pyrimidine
• 别名: (2-methoxyphenyl){1-[2-methyl-6-(1H-pyrazol-1-yl)pyrimidin-4-yl]piperidin-3-yl}methanone

理论计算性质

JChem

• Acid pKa: 15.796742
• 质子受体: 6
• 质子供体: 0
• LogD (pH = 5.5): 2.5829213
• LogD (pH = 7.4): 3.5864105
• Log P: 3.6434927
• 摩尔折射率: 109.2722 cm^3
• 极化性: 40.336414 Å^3
• 极化表面积: 73.14 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: 5
• 质子供体: 0
• Log P: 3.43
• LOG S: -4.88
• 极化表面积: 73.14 Å^2
• 可自由旋转的化学键: 5