2-(4-hydroxypiperidin-1-yl)-1-{4-[4-(3-methylphenyl)-1H-pyrazol-5-yl]piperidin-1-yl}ethan-1-one

• ChemBase编号: 454433
• 分子式: C22H30N4O2
• 平均质量: 382.4992
• 单一同位素质量: 382.23687622
• SMILES: c1(c([nH]nc1)C1CCN(C(=O)CN2CCC(CC2)O)CC1)c1cc(ccc1)C
• Canonical SMILES: OC1CCN(CC1)CC(=O)N1CCC(CC1)c1[nH]ncc1c1cccc(c1)C
• InChI: InChI=1S/C22H30N4O2/c1-16-3-2-4-18(13-16)20-14-23-24-22(20)17-5-11-26(12-6-17)21(28)15-25-9-7-19(27)8-10-25/h2-4,13-14,17,19,27H,5-12,15H2,1H3,(H,23,24)
• InChIKey: TXDHOWNRLSISHK-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 2-(4-hydroxypiperidin-1-yl)-1-{4-[4-(3-methylphenyl)-1H-pyrazol-5-yl]piperidin-1-yl}ethan-1-one
• IUPAC传统名: 2-(4-hydroxypiperidin-1-yl)-1-{4-[4-(3-methylphenyl)-2H-pyrazol-3-yl]piperidin-1-yl}ethanone
• 别名: 1-(2-{4-[4-(3-methylphenyl)-1H-pyrazol-5-yl]piperidin-1-yl}-2-oxoethyl)piperidin-4-ol

理论计算性质

JChem

• Acid pKa: 14.237156
• 质子受体: 4
• 质子供体: 2
• LogD (pH = 5.5): -0.70711285
• LogD (pH = 7.4): 0.89486116
• Log P: 1.2046893
• 摩尔折射率: 112.0175 cm^3
• 极化性: 43.850273 Å^3
• 极化表面积: 72.46 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: 2.19
• LOG S: -3.86
• 极化表面积: 72.46 Å^2
• 可自由旋转的化学键: 4