1-[(1-ethyl-5-methyl-1H-pyrazol-4-yl)methyl]-4-{[3-(3-methoxyphenyl)-1,2-oxazol-5-yl]methyl}piperidin-4-ol

• ChemBase编号: 506597
• 分子式: C23H30N4O3
• 平均质量: 410.5093
• 单一同位素质量: 410.23179084
• SMILES: c1(c(n(nc1)CC)C)CN1CCC(Cc2cc(no2)c2cc(OC)ccc2)(CC1)O
• Canonical SMILES: COc1cccc(c1)c1noc(c1)CC1(O)CCN(CC1)Cc1cnn(c1C)CC
• InChI: InChI=1S/C23H30N4O3/c1-4-27-17(2)19(15-24-27)16-26-10-8-23(28,9-11-26)14-21-13-22(25-30-21)18-6-5-7-20(12-18)29-3/h5-7,12-13,15,28H,4,8-11,14,16H2,1-3H3
• InChIKey: HPYAUTFEVPLUOH-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 1-[(1-ethyl-5-methyl-1H-pyrazol-4-yl)methyl]-4-{[3-(3-methoxyphenyl)-1,2-oxazol-5-yl]methyl}piperidin-4-ol
• IUPAC传统名: 1-[(1-ethyl-5-methylpyrazol-4-yl)methyl]-4-{[3-(3-methoxyphenyl)-1,2-oxazol-5-yl]methyl}piperidin-4-ol
• 别名: 1-[(1-ethyl-5-methyl-1H-pyrazol-4-yl)methyl]-4-{[3-(3-methoxyphenyl)-5-isoxazolyl]methyl}-4-piperidinol

理论计算性质

JChem

• Acid pKa: 14.293374
• 质子受体: 5
• 质子供体: 1
• LogD (pH = 5.5): -0.13718916
• LogD (pH = 7.4): 1.5797856
• Log P: 2.085084
• 摩尔折射率: 129.0412 cm^3
• 极化性: 45.772545 Å^3
• 极化表面积: 76.55 Å^2
• 可自由旋转的化学键: 7
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 7
• 质子供体: 1
• Log P: 1.9
• LOG S: -4.78
• 极化表面积: 76.55 Å^2
• 可自由旋转的化学键: 5