1-[2-(4-hydroxyphenyl)ethyl]-N-[3-(1H-pyrazol-1-yl)phenyl]piperidine-3-carboxamide

• ChemBase编号: 457134
• 分子式: C23H26N4O2
• 平均质量: 390.47814
• 单一同位素质量: 390.20557609
• SMILES: n1(nccc1)c1cc(NC(=O)C2CN(CCc3ccc(cc3)O)CCC2)ccc1
• Canonical SMILES: O=C(C1CCCN(C1)CCc1ccc(cc1)O)Nc1cccc(c1)n1cccn1
• InChI: InChI=1S/C23H26N4O2/c28-22-9-7-18(8-10-22)11-15-26-13-2-4-19(17-26)23(29)25-20-5-1-6-21(16-20)27-14-3-12-24-27/h1,3,5-10,12,14,16,19,28H,2,4,11,13,15,17H2,(H,25,29)
• InChIKey: ZWAGGPXTTCBZNB-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 1-[2-(4-hydroxyphenyl)ethyl]-N-[3-(1H-pyrazol-1-yl)phenyl]piperidine-3-carboxamide
• IUPAC传统名: 1-[2-(4-hydroxyphenyl)ethyl]-N-[3-(pyrazol-1-yl)phenyl]piperidine-3-carboxamide
• 别名: 1-[2-(4-hydroxyphenyl)ethyl]-N-[3-(1H-pyrazol-1-yl)phenyl]piperidine-3-carboxamide

理论计算性质

JChem

• Acid pKa: 10.309293
• 质子受体: 4
• 质子供体: 2
• LogD (pH = 5.5): 0.34067655
• LogD (pH = 7.4): 1.7989992
• Log P: 3.3766465
• 摩尔折射率: 116.2035 cm^3
• 极化性: 44.260883 Å^3
• 极化表面积: 70.39 Å^2
• 可自由旋转的化学键: 6
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 4
• 质子供体: 2
• Log P: 2.23
• LOG S: -3.37
• 极化表面积: 70.39 Å^2
• 可自由旋转的化学键: 6