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

• ChemBase编号: 447395
• 分子式: C21H25ClN4O2
• 平均质量: 400.9018
• 单一同位素质量: 400.16660374
• SMILES: c1(c(n(nc1C)C)Cl)CN1CCC(Cc2cc(no2)c2ccccc2)(CC1)O
• Canonical SMILES: Cc1nn(c(c1CN1CCC(CC1)(O)Cc1onc(c1)c1ccccc1)Cl)C
• InChI: InChI=1S/C21H25ClN4O2/c1-15-18(20(22)25(2)23-15)14-26-10-8-21(27,9-11-26)13-17-12-19(24-28-17)16-6-4-3-5-7-16/h3-7,12,27H,8-11,13-14H2,1-2H3
• InChIKey: QBTQMSVMPHDVCD-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 1-[(5-chloro-1,3-dimethyl-1H-pyrazol-4-yl)methyl]-4-[(3-phenyl-1,2-oxazol-5-yl)methyl]piperidin-4-ol
• IUPAC传统名: 1-[(5-chloro-1,3-dimethylpyrazol-4-yl)methyl]-4-[(3-phenyl-1,2-oxazol-5-yl)methyl]piperidin-4-ol
• 别名: 1-[(5-chloro-1,3-dimethyl-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): 0.6148103
• LogD (pH = 7.4): 1.9875067
• Log P: 2.1368115
• 摩尔折射率: 122.0771 cm^3
• 极化性: 43.31501 Å^3
• 极化表面积: 67.32 Å^2
• 可自由旋转的化学键: 5
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 6
• 质子供体: 1
• Log P: 2.28
• LOG S: -5.18
• 极化表面积: 67.32 Å^2
• 可自由旋转的化学键: 5