4-[5-(4-methoxy-4-phenylpiperidine-1-carbonyl)-1H-pyrazol-3-yl]phenol

• ChemBase编号: 360024
• 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)c1ccc(cc1)O)C(=O)N1CCC(CC1)(c1ccccc1)OC
• Canonical SMILES: COC1(CCN(CC1)C(=O)c1[nH]nc(c1)c1ccc(cc1)O)c1ccccc1
• InChI: InChI=1S/C22H23N3O3/c1-28-22(17-5-3-2-4-6-17)11-13-25(14-12-22)21(27)20-15-19(23-24-20)16-7-9-18(26)10-8-16/h2-10,15,26H,11-14H2,1H3,(H,23,24)
• InChIKey: PJOCZVCIOZHCFM-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 9.135389
• 质子受体: 4
• 质子供体: 2
• LogD (pH = 5.5): 2.834241
• LogD (pH = 7.4): 2.826541
• Log P: 2.8343616
• 摩尔折射率: 108.2175 cm^3
• 极化性: 42.129597 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: 1.46
• LOG S: -2.62
• 极化表面积: 78.45 Å^2
• 可自由旋转的化学键: 4