4-(5-methylpyridin-2-yl)-1-{[5-(1H-pyrazol-3-yl)furan-2-yl]methyl}piperidin-4-ol

• ChemBase编号: 442649
• 分子式: C19H22N4O2
• 平均质量: 338.40358
• 单一同位素质量: 338.17427596
• SMILES: c1(c2n[nH]cc2)oc(cc1)CN1CCC(c2ncc(cc2)C)(CC1)O
• Canonical SMILES: Cc1ccc(nc1)C1(O)CCN(CC1)Cc1ccc(o1)c1n[nH]cc1
• InChI: InChI=1S/C19H22N4O2/c1-14-2-5-18(20-12-14)19(24)7-10-23(11-8-19)13-15-3-4-17(25-15)16-6-9-21-22-16/h2-6,9,12,24H,7-8,10-11,13H2,1H3,(H,21,22)
• InChIKey: SYSQSMJYEWUCTR-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 4-(5-methylpyridin-2-yl)-1-{[5-(1H-pyrazol-3-yl)furan-2-yl]methyl}piperidin-4-ol
• IUPAC传统名: 4-(5-methylpyridin-2-yl)-1-{[5-(1H-pyrazol-3-yl)furan-2-yl]methyl}piperidin-4-ol
• 别名: 4-(5-methylpyridin-2-yl)-1-{[5-(1H-pyrazol-3-yl)-2-furyl]methyl}piperidin-4-ol

理论计算性质

JChem

• Acid pKa: 12.991722
• 质子受体: 4
• 质子供体: 2
• LogD (pH = 5.5): -0.712322
• LogD (pH = 7.4): 1.0693871
• Log P: 1.8800508
• 摩尔折射率: 96.0595 cm^3
• 极化性: 37.884624 Å^3
• 极化表面积: 78.18 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: 2
• Log P: 0.52
• LOG S: -1.1
• 极化表面积: 78.18 Å^2
• 可自由旋转的化学键: 4