4-(1-{[2,4-dimethyl-6-(1H-pyrazol-1-yl)phenyl]methyl}piperidin-3-yl)pyrimidine

• ChemBase编号: 698135
• 分子式: C21H25N5
• 平均质量: 347.4567
• 单一同位素质量: 347.21099583
• SMILES: c1(c(n2nccc2)cc(cc1C)C)CN1CC(c2ncncc2)CCC1
• Canonical SMILES: Cc1cc(C)c(c(c1)n1cccn1)CN1CCCC(C1)c1ccncn1
• InChI: InChI=1S/C21H25N5/c1-16-11-17(2)19(21(12-16)26-10-4-7-24-26)14-25-9-3-5-18(13-25)20-6-8-22-15-23-20/h4,6-8,10-12,15,18H,3,5,9,13-14H2,1-2H3
• InChIKey: PIDGIBIVRQLCNX-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 4-(1-{[2,4-dimethyl-6-(1H-pyrazol-1-yl)phenyl]methyl}piperidin-3-yl)pyrimidine
• IUPAC传统名: 4-(1-{[2,4-dimethyl-6-(pyrazol-1-yl)phenyl]methyl}piperidin-3-yl)pyrimidine
• 别名: 4-{1-[2,4-dimethyl-6-(1H-pyrazol-1-yl)benzyl]piperidin-3-yl}pyrimidine

理论计算性质

JChem

• 质子受体: 4
• 质子供体: 0
• LogD (pH = 5.5): 0.36259055
• LogD (pH = 7.4): 1.8381126
• Log P: 3.6607733
• 摩尔折射率: 105.9428 cm^3
• 极化性: 40.529987 Å^3
• 极化表面积: 46.84 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: 4
• 质子供体: 0
• Log P: 2.52
• LOG S: -2.88
• 极化表面积: 46.84 Å^2
• 可自由旋转的化学键: 4