2-{5-[2-(2-phenylethyl)piperidine-1-carbonyl]-1H-pyrazol-3-yl}phenol

• ChemBase编号: 793524
• 分子式: C23H25N3O2
• 平均质量: 375.4635
• 单一同位素质量: 375.19467706
• SMILES: c1(C(=O)N2C(CCc3ccccc3)CCCC2)cc(n[nH]1)c1c(O)cccc1
• Canonical SMILES: O=C(N1CCCCC1CCc1ccccc1)c1[nH]nc(c1)c1ccccc1O
• InChI: InChI=1S/C23H25N3O2/c27-22-12-5-4-11-19(22)20-16-21(25-24-20)23(28)26-15-7-6-10-18(26)14-13-17-8-2-1-3-9-17/h1-5,8-9,11-12,16,18,27H,6-7,10,13-15H2,(H,24,25)
• InChIKey: CURAMWKLMHUOQG-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 2-{5-[2-(2-phenylethyl)piperidine-1-carbonyl]-1H-pyrazol-3-yl}phenol
• IUPAC传统名: 2-{5-[2-(2-phenylethyl)piperidine-1-carbonyl]-1H-pyrazol-3-yl}phenol
• 别名: 2-(5-{[2-(2-phenylethyl)-1-piperidinyl]carbonyl}-1H-pyrazol-3-yl)phenol

理论计算性质

JChem

• Acid pKa: 8.8021965
• 质子受体: 3
• 质子供体: 2
• LogD (pH = 5.5): 4.592547
• LogD (pH = 7.4): 4.5760665
• Log P: 4.59277
• 摩尔折射率: 111.0206 cm^3
• 极化性: 43.310432 Å^3
• 极化表面积: 69.22 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: 3
• 质子供体: 2
• Log P: 2.72
• LOG S: -3.68
• 极化表面积: 69.22 Å^2
• 可自由旋转的化学键: 5