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

• ChemBase编号: 764450
• 分子式: C19H25N5O2
• 平均质量: 355.4341
• 单一同位素质量: 355.20082507
• SMILES: c1(cc(n[nH]1)c1ccncc1)C(=O)N1CCC(N2CC(O)CCC2)CC1
• Canonical SMILES: OC1CCCN(C1)C1CCN(CC1)C(=O)c1[nH]nc(c1)c1ccncc1
• InChI: InChI=1S/C19H25N5O2/c25-16-2-1-9-24(13-16)15-5-10-23(11-6-15)19(26)18-12-17(21-22-18)14-3-7-20-8-4-14/h3-4,7-8,12,15-16,25H,1-2,5-6,9-11,13H2,(H,21,22)
• InChIKey: JXXPAEORGRPXMV-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 1-{1-[3-(pyridin-4-yl)-1H-pyrazole-5-carbonyl]piperidin-4-yl}piperidin-3-ol
• IUPAC传统名: 1-{1-[5-(pyridin-4-yl)-2H-pyrazole-3-carbonyl]piperidin-4-yl}piperidin-3-ol
• 别名: 1'-{[3-(4-pyridinyl)-1H-pyrazol-5-yl]carbonyl}-1,4'-bipiperidin-3-ol

理论计算性质

JChem

• Acid pKa: 9.545326
• 质子受体: 5
• 质子供体: 2
• LogD (pH = 5.5): -3.1699488
• LogD (pH = 7.4): -1.6554235
• Log P: -0.44401821
• 摩尔折射率: 100.0566 cm^3
• 极化性: 39.131626 Å^3
• 极化表面积: 85.35 Å^2
• 可自由旋转的化学键: 3
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 5
• 质子供体: 2
• Log P: -0.99
• LOG S: -2.26
• 极化表面积: 85.35 Å^2
• 可自由旋转的化学键: 3