2-{5-[4-(2-methylphenoxy)piperidine-1-carbonyl]-1H-pyrazol-3-yl}phenol

• ChemBase编号: 530764
• 分子式: C22H23N3O3
• 平均质量: 377.43632
• 单一同位素质量: 377.17394161
• SMILES: c1(cc(n[nH]1)c1c(O)cccc1)C(=O)N1CCC(Oc2c(C)cccc2)CC1
• Canonical SMILES: O=C(c1[nH]nc(c1)c1ccccc1O)N1CCC(CC1)Oc1ccccc1C
• InChI: InChI=1S/C22H23N3O3/c1-15-6-2-5-9-21(15)28-16-10-12-25(13-11-16)22(27)19-14-18(23-24-19)17-7-3-4-8-20(17)26/h2-9,14,16,26H,10-13H2,1H3,(H,23,24)
• InChIKey: RNRZHSDROROACE-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 2-{5-[4-(2-methylphenoxy)piperidine-1-carbonyl]-1H-pyrazol-3-yl}phenol
• IUPAC传统名: 2-{5-[4-(2-methylphenoxy)piperidine-1-carbonyl]-1H-pyrazol-3-yl}phenol
• 别名: 2-(5-{[4-(2-methylphenoxy)-1-piperidinyl]carbonyl}-1H-pyrazol-3-yl)phenol

理论计算性质

JChem

• Acid pKa: 8.803851
• 质子受体: 4
• 质子供体: 2
• LogD (pH = 5.5): 3.3903444
• LogD (pH = 7.4): 3.373925
• Log P: 3.3905663
• 摩尔折射率: 108.2652 cm^3
• 极化性: 42.0502 Å^3
• 极化表面积: 78.45 Å^2
• 可自由旋转的化学键: 4
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 4
• 质子供体: 2
• Log P: 1.86
• LOG S: -2.96
• 极化表面积: 78.45 Å^2
• 可自由旋转的化学键: 4