{1-[4-(1H-pyrazol-5-yl)benzoyl]piperidin-4-yl}(pyridin-2-yl)methanol

• ChemBase编号: 473866
• 分子式: C21H22N4O2
• 平均质量: 362.42498
• 单一同位素质量: 362.17427596
• SMILES: C(=O)(N1CCC(C(c2ncccc2)O)CC1)c1ccc(c2[nH]ncc2)cc1
• Canonical SMILES: O=C(c1ccc(cc1)c1ccn[nH]1)N1CCC(CC1)C(c1ccccn1)O
• InChI: InChI=1S/C21H22N4O2/c26-20(19-3-1-2-11-22-19)16-9-13-25(14-10-16)21(27)17-6-4-15(5-7-17)18-8-12-23-24-18/h1-8,11-12,16,20,26H,9-10,13-14H2,(H,23,24)
• InChIKey: DTSPXQFKWSEJFT-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: {1-[4-(1H-pyrazol-5-yl)benzoyl]piperidin-4-yl}(pyridin-2-yl)methanol
• IUPAC传统名: {1-[4-(2H-pyrazol-3-yl)benzoyl]piperidin-4-yl}(pyridin-2-yl)methanol
• 别名: {1-[4-(1H-pyrazol-5-yl)benzoyl]piperidin-4-yl}(pyridin-2-yl)methanol

理论计算性质

JChem

• Acid pKa: 11.770458
• 质子受体: 4
• 质子供体: 2
• LogD (pH = 5.5): 1.6720246
• LogD (pH = 7.4): 1.7208575
• Log P: 1.721538
• 摩尔折射率: 103.852 cm^3
• 极化性: 40.54198 Å^3
• 极化表面积: 82.11 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: 2
• Log P: 0.81
• LOG S: -1.23
• 极化表面积: 82.11 Å^2
• 可自由旋转的化学键: 4