2-methoxy-4-{4-[2-(1H-pyrazol-1-yl)ethyl]piperidine-1-carbonyl}phenol

• ChemBase编号: 749524
• 分子式: C18H23N3O3
• 平均质量: 329.39352
• 单一同位素质量: 329.17394161
• SMILES: C(=O)(N1CCC(CC1)CCn1nccc1)c1cc(c(cc1)O)OC
• Canonical SMILES: COc1cc(ccc1O)C(=O)N1CCC(CC1)CCn1cccn1
• InChI: InChI=1S/C18H23N3O3/c1-24-17-13-15(3-4-16(17)22)18(23)20-10-5-14(6-11-20)7-12-21-9-2-8-19-21/h2-4,8-9,13-14,22H,5-7,10-12H2,1H3
• InChIKey: XSAWPXGBGLFTHZ-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 8.946407
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): 1.8746693
• LogD (pH = 7.4): 1.8628775
• Log P: 1.8749598
• 摩尔折射率: 103.2943 cm^3
• 极化性: 34.783092 Å^3
• 极化表面积: 67.59 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: 4
• 质子供体: 1
• Log P: 1.33
• LOG S: -2.74
• 极化表面积: 67.59 Å^2
• 可自由旋转的化学键: 5