2-{[1-(5-phenyl-1H-pyrazole-3-carbonyl)piperidin-4-yl]oxy}pyrimidine

• ChemBase编号: 484193
• 分子式: C19H19N5O2
• 平均质量: 349.38646
• 单一同位素质量: 349.15387487
• SMILES: c1(n[nH]c(c1)c1ccccc1)C(=O)N1CCC(Oc2ncccn2)CC1
• Canonical SMILES: O=C(c1n[nH]c(c1)c1ccccc1)N1CCC(CC1)Oc1ncccn1
• InChI: InChI=1S/C19H19N5O2/c25-18(17-13-16(22-23-17)14-5-2-1-3-6-14)24-11-7-15(8-12-24)26-19-20-9-4-10-21-19/h1-6,9-10,13,15H,7-8,11-12H2,(H,22,23)
• InChIKey: JMSWOCNQWIMJGS-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 2-{[1-(5-phenyl-1H-pyrazole-3-carbonyl)piperidin-4-yl]oxy}pyrimidine
• IUPAC传统名: 2-{[1-(5-phenyl-1H-pyrazole-3-carbonyl)piperidin-4-yl]oxy}pyrimidine
• 别名: 2-({1-[(5-phenyl-1H-pyrazol-3-yl)carbonyl]piperidin-4-yl}oxy)pyrimidine

理论计算性质

JChem

• Acid pKa: 10.041103
• 质子受体: 5
• 质子供体: 1
• LogD (pH = 5.5): 1.9359618
• LogD (pH = 7.4): 1.9350188
• Log P: 1.9359859
• 摩尔折射率: 97.8534 cm^3
• 极化性: 37.887157 Å^3
• 极化表面积: 84.0 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: 5
• 质子供体: 1
• Log P: 1.95
• LOG S: -3.41
• 极化表面积: 84.0 Å^2
• 可自由旋转的化学键: 4