4-phenyl-1-(3-phenyl-1H-pyrazole-4-carbonyl)piperidin-4-ol

• ChemBase编号: 607165
• 分子式: C21H21N3O2
• 平均质量: 347.41034
• 单一同位素质量: 347.16337693
• SMILES: c1(C(=O)N2CCC(CC2)(c2ccccc2)O)c(n[nH]c1)c1ccccc1
• Canonical SMILES: O=C(c1c[nH]nc1c1ccccc1)N1CCC(CC1)(O)c1ccccc1
• InChI: InChI=1S/C21H21N3O2/c25-20(18-15-22-23-19(18)16-7-3-1-4-8-16)24-13-11-21(26,12-14-24)17-9-5-2-6-10-17/h1-10,15,26H,11-14H2,(H,22,23)
• InChIKey: FPGJRLBHIKQECM-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 4-phenyl-1-(3-phenyl-1H-pyrazole-4-carbonyl)piperidin-4-ol
• IUPAC传统名: 4-phenyl-1-(3-phenyl-1H-pyrazole-4-carbonyl)piperidin-4-ol
• 别名: 4-phenyl-1-[(3-phenyl-1H-pyrazol-4-yl)carbonyl]piperidin-4-ol

理论计算性质

JChem

• Acid pKa: 10.811042
• 质子受体: 3
• 质子供体: 2
• LogD (pH = 5.5): 2.5747705
• LogD (pH = 7.4): 2.5746317
• Log P: 2.5747993
• 摩尔折射率: 101.6079 cm^3
• 极化性: 39.625984 Å^3
• 极化表面积: 69.22 Å^2
• 可自由旋转的化学键: 3
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 3
• 质子供体: 2
• Log P: 2.4
• LOG S: -3.79
• 极化表面积: 69.22 Å^2
• 可自由旋转的化学键: 3