6-{1-[5-(phenoxymethyl)-1H-pyrazole-3-carbonyl]piperidin-3-yl}pyrimidin-4-ol

• ChemBase编号: 767695
• 分子式: C20H21N5O3
• 平均质量: 379.41244
• 单一同位素质量: 379.16443956
• SMILES: c1(n[nH]c(c1)COc1ccccc1)C(=O)N1CC(c2cc(ncn2)O)CCC1
• Canonical SMILES: Oc1ncnc(c1)C1CCCN(C1)C(=O)c1n[nH]c(c1)COc1ccccc1
• InChI: InChI=1S/C20H21N5O3/c26-19-10-17(21-13-22-19)14-5-4-8-25(11-14)20(27)18-9-15(23-24-18)12-28-16-6-2-1-3-7-16/h1-3,6-7,9-10,13-14H,4-5,8,11-12H2,(H,23,24)(H,21,22,26)
• InChIKey: BJNVJOKWCVOUKR-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 6-{1-[5-(phenoxymethyl)-1H-pyrazole-3-carbonyl]piperidin-3-yl}pyrimidin-4-ol
• IUPAC传统名: 6-{1-[5-(phenoxymethyl)-1H-pyrazole-3-carbonyl]piperidin-3-yl}pyrimidin-4-ol
• 别名: 6-(1-{[5-(phenoxymethyl)-1H-pyrazol-3-yl]carbonyl}piperidin-3-yl)pyrimidin-4-ol

理论计算性质

JChem

• Acid pKa: 10.073554
• 质子受体: 6
• 质子供体: 2
• LogD (pH = 5.5): 2.3724222
• LogD (pH = 7.4): 2.3715394
• Log P: 2.3724372
• 摩尔折射率: 104.3909 cm^3
• 极化性: 39.008835 Å^3
• 极化表面积: 104.23 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: 6
• 质子供体: 2
• Log P: -0.88
• LOG S: -2.52
• 极化表面积: 104.23 Å^2
• 可自由旋转的化学键: 5