3-hydroxy-1-{4-[4-(3-methoxyphenyl)-1H-pyrazol-5-yl]piperidin-1-yl}propan-1-one

• ChemBase编号: 760406
• 分子式: C18H23N3O3
• 平均质量: 329.39352
• 单一同位素质量: 329.17394161
• SMILES: c1(c([nH]nc1)C1CCN(C(=O)CCO)CC1)c1cc(OC)ccc1
• Canonical SMILES: OCCC(=O)N1CCC(CC1)c1[nH]ncc1c1cccc(c1)OC
• InChI: InChI=1S/C18H23N3O3/c1-24-15-4-2-3-14(11-15)16-12-19-20-18(16)13-5-8-21(9-6-13)17(23)7-10-22/h2-4,11-13,22H,5-10H2,1H3,(H,19,20)
• InChIKey: OIJRBGNEIYXLKZ-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 3-hydroxy-1-{4-[4-(3-methoxyphenyl)-1H-pyrazol-5-yl]piperidin-1-yl}propan-1-one
• IUPAC传统名: 3-hydroxy-1-{4-[4-(3-methoxyphenyl)-2H-pyrazol-3-yl]piperidin-1-yl}propan-1-one
• 别名: 3-{4-[4-(3-methoxyphenyl)-1H-pyrazol-5-yl]piperidin-1-yl}-3-oxopropan-1-ol

理论计算性质

JChem

• Acid pKa: 14.052345
• 质子受体: 4
• 质子供体: 2
• LogD (pH = 5.5): 0.7437373
• LogD (pH = 7.4): 0.74380225
• Log P: 0.7438032
• 摩尔折射率: 92.6878 cm^3
• 极化性: 36.430172 Å^3
• 极化表面积: 78.45 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: 4
• 质子供体: 2
• Log P: 1.47
• LOG S: -2.86
• 极化表面积: 78.45 Å^2
• 可自由旋转的化学键: 5