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

• ChemBase编号: 379470
• 分子式: C23H28N4O2
• 平均质量: 392.49402
• 单一同位素质量: 392.22122616
• SMILES: c1(c(nn(c1)CC=C)C)CN1CCC(Cc2cc(no2)c2ccccc2)(CC1)O
• Canonical SMILES: C=CCn1nc(c(c1)CN1CCC(CC1)(O)Cc1onc(c1)c1ccccc1)C
• InChI: InChI=1S/C23H28N4O2/c1-3-11-27-17-20(18(2)24-27)16-26-12-9-23(28,10-13-26)15-21-14-22(25-29-21)19-7-5-4-6-8-19/h3-8,14,17,28H,1,9-13,15-16H2,2H3
• InChIKey: ZGYROPZGUNKZPQ-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 1-{[3-methyl-1-(prop-2-en-1-yl)-1H-pyrazol-4-yl]methyl}-4-[(3-phenyl-1,2-oxazol-5-yl)methyl]piperidin-4-ol
• IUPAC传统名: 1-{[3-methyl-1-(prop-2-en-1-yl)pyrazol-4-yl]methyl}-4-[(3-phenyl-1,2-oxazol-5-yl)methyl]piperidin-4-ol
• 别名: 1-[(1-allyl-3-methyl-1H-pyrazol-4-yl)methyl]-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): 0.33326542
• LogD (pH = 7.4): 2.0485094
• Log P: 2.549006
• 摩尔折射率: 126.4339 cm^3
• 极化性: 44.945503 Å^3
• 极化表面积: 67.32 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: 6
• 质子供体: 1
• Log P: 2.12
• LOG S: -5.01
• 极化表面积: 67.32 Å^2
• 可自由旋转的化学键: 7