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

• ChemBase编号: 469714
• 分子式: C23H30N4O2
• 平均质量: 394.5099
• 单一同位素质量: 394.23687622
• SMILES: c1(c(nn(c1)CCC)C)CN1CCC(Cc2cc(no2)c2ccccc2)(CC1)O
• Canonical SMILES: CCCn1nc(c(c1)CN1CCC(CC1)(O)Cc1onc(c1)c1ccccc1)C
• InChI: InChI=1S/C23H30N4O2/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/h4-8,14,17,28H,3,9-13,15-16H2,1-2H3
• InChIKey: UWYPAMARQNLFIR-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 1-[(3-methyl-1-propyl-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-propylpyrazol-4-yl)methyl]-4-[(3-phenyl-1,2-oxazol-5-yl)methyl]piperidin-4-ol
• 别名: 1-[(3-methyl-1-propyl-1H-pyrazol-4-yl)methyl]-4-[(3-phenyl-5-isoxazolyl)methyl]-4-piperidinol

理论计算性质

JChem

• Acid pKa: 14.293597
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): 0.504382
• LogD (pH = 7.4): 2.2131336
• Log P: 2.6970866
• 摩尔折射率: 126.5438 cm^3
• 极化性: 45.10283 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: 2.41
• LOG S: -5.41
• 极化表面积: 67.32 Å^2
• 可自由旋转的化学键: 5