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

• ChemBase编号: 422963
• 分子式: C22H28N4O3
• 平均质量: 396.48272
• 单一同位素质量: 396.21614078
• SMILES: c1(c(n(nc1)C)C)CN1CCC(Cc2cc(no2)c2cc(OC)ccc2)(CC1)O
• Canonical SMILES: COc1cccc(c1)c1noc(c1)CC1(O)CCN(CC1)Cc1cnn(c1C)C
• InChI: InChI=1S/C22H28N4O3/c1-16-18(14-23-25(16)2)15-26-9-7-22(27,8-10-26)13-20-12-21(24-29-20)17-5-4-6-19(11-17)28-3/h4-6,11-12,14,27H,7-10,13,15H2,1-3H3
• InChIKey: HXOXQHODYVQFBW-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 1-[(1,5-dimethyl-1H-pyrazol-4-yl)methyl]-4-{[3-(3-methoxyphenyl)-1,2-oxazol-5-yl]methyl}piperidin-4-ol
• IUPAC传统名: 1-[(1,5-dimethylpyrazol-4-yl)methyl]-4-{[3-(3-methoxyphenyl)-1,2-oxazol-5-yl]methyl}piperidin-4-ol
• 别名: 1-[(1,5-dimethyl-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): -0.544716
• LogD (pH = 7.4): 1.1851641
• Log P: 1.728276
• 摩尔折射率: 124.2926 cm^3
• 极化性: 43.930584 Å^3
• 极化表面积: 76.55 Å^2
• 可自由旋转的化学键: 6
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 7
• 质子供体: 1
• Log P: 1.38
• LOG S: -4.48
• 极化表面积: 76.55 Å^2
• 可自由旋转的化学键: 5