5-methyl-2-[4-(4-phenyl-1H-pyrazol-5-yl)piperidine-1-carbonyl]phenol

• ChemBase编号: 862463
• 分子式: C22H23N3O2
• 平均质量: 361.43692
• 单一同位素质量: 361.17902699
• SMILES: c1(C(=O)N2CCC(c3c(cn[nH]3)c3ccccc3)CC2)c(cc(cc1)C)O
• Canonical SMILES: Cc1ccc(c(c1)O)C(=O)N1CCC(CC1)c1[nH]ncc1c1ccccc1
• InChI: InChI=1S/C22H23N3O2/c1-15-7-8-18(20(26)13-15)22(27)25-11-9-17(10-12-25)21-19(14-23-24-21)16-5-3-2-4-6-16/h2-8,13-14,17,26H,9-12H2,1H3,(H,23,24)
• InChIKey: CAKQQNMFOXKJBI-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 8.27833
• 质子受体: 3
• 质子供体: 2
• LogD (pH = 5.5): 4.194956
• LogD (pH = 7.4): 4.142171
• Log P: 4.19574
• 摩尔折射率: 107.5156 cm^3
• 极化性: 41.373627 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: 3.5
• LOG S: -4.24
• 极化表面积: 69.22 Å^2
• 可自由旋转的化学键: 3