1-[5-(phenoxymethyl)-1H-pyrazole-3-carbonyl]-4-phenylpiperidin-4-ol

• ChemBase编号: 565041
• 分子式: C22H23N3O3
• 平均质量: 377.43632
• 单一同位素质量: 377.17394161
• SMILES: c1(n[nH]c(c1)COc1ccccc1)C(=O)N1CCC(CC1)(c1ccccc1)O
• Canonical SMILES: O=C(c1n[nH]c(c1)COc1ccccc1)N1CCC(CC1)(O)c1ccccc1
• InChI: InChI=1S/C22H23N3O3/c26-21(20-15-18(23-24-20)16-28-19-9-5-2-6-10-19)25-13-11-22(27,12-14-25)17-7-3-1-4-8-17/h1-10,15,27H,11-14,16H2,(H,23,24)
• InChIKey: ZQGZOWOEMDOPTE-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 1-[5-(phenoxymethyl)-1H-pyrazole-3-carbonyl]-4-phenylpiperidin-4-ol
• IUPAC传统名: 1-[5-(phenoxymethyl)-1H-pyrazole-3-carbonyl]-4-phenylpiperidin-4-ol
• 别名: 1-{[5-(phenoxymethyl)-1H-pyrazol-3-yl]carbonyl}-4-phenyl-4-piperidinol

理论计算性质

JChem

• Acid pKa: 10.083852
• 质子受体: 4
• 质子供体: 2
• LogD (pH = 5.5): 2.4143646
• LogD (pH = 7.4): 2.4135005
• Log P: 2.414377
• 摩尔折射率: 107.425 cm^3
• 极化性: 40.77606 Å^3
• 极化表面积: 78.45 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: 4
• 质子供体: 2
• Log P: 2.0
• LOG S: -5.89
• 极化表面积: 78.45 Å^2
• 可自由旋转的化学键: 5