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

• ChemBase编号: 532644
• 分子式: C27H30N4O2
• 平均质量: 442.5527
• 单一同位素质量: 442.23687622
• SMILES: n1(nc(cc1C)C)c1cc(CN2CCC(Cc3cc(no3)c3ccccc3)(CC2)O)ccc1
• Canonical SMILES: Cc1cc(n(n1)c1cccc(c1)CN1CCC(CC1)(O)Cc1onc(c1)c1ccccc1)C
• InChI: InChI=1S/C27H30N4O2/c1-20-15-21(2)31(28-20)24-10-6-7-22(16-24)19-30-13-11-27(32,12-14-30)18-25-17-26(29-33-25)23-8-4-3-5-9-23/h3-10,15-17,32H,11-14,18-19H2,1-2H3
• InChIKey: RPJLJRYOZFDPSO-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 14.293598
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): 0.9803188
• LogD (pH = 7.4): 2.7542715
• Log P: 3.675276
• 摩尔折射率: 131.8792 cm^3
• 极化性: 51.72444 Å^3
• 极化表面积: 67.32 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: 6
• 质子供体: 1
• Log P: 3.61
• LOG S: -6.74
• 极化表面积: 67.32 Å^2
• 可自由旋转的化学键: 6