2-(4-{1-[2-(4-chlorophenoxy)ethyl]-1,2,3,6-tetrahydropyridin-4-yl}-1H-pyrazol-1-yl)ethan-1-ol

• ChemBase编号: 709901
• 分子式: C18H22ClN3O2
• 平均质量: 347.83918
• 单一同位素质量: 347.14005464
• SMILES: c1(cn(nc1)CCO)C1=CCN(CC1)CCOc1ccc(Cl)cc1
• Canonical SMILES: OCCn1ncc(c1)C1=CCN(CC1)CCOc1ccc(cc1)Cl
• InChI: InChI=1S/C18H22ClN3O2/c19-17-1-3-18(4-2-17)24-12-10-21-7-5-15(6-8-21)16-13-20-22(14-16)9-11-23/h1-5,13-14,23H,6-12H2
• InChIKey: WEWQDCVAEAOWLS-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 2-(4-{1-[2-(4-chlorophenoxy)ethyl]-1,2,3,6-tetrahydropyridin-4-yl}-1H-pyrazol-1-yl)ethan-1-ol
• IUPAC传统名: 2-(4-{1-[2-(4-chlorophenoxy)ethyl]-3,6-dihydro-2H-pyridin-4-yl}pyrazol-1-yl)ethanol
• 别名: 2-(4-{1-[2-(4-chlorophenoxy)ethyl]-1,2,3,6-tetrahydropyridin-4-yl}-1H-pyrazol-1-yl)ethanol

理论计算性质

JChem

• Acid pKa: 15.398737
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): -0.0914622
• LogD (pH = 7.4): 1.6676866
• Log P: 2.3362722
• 摩尔折射率: 108.0224 cm^3
• 极化性: 37.011116 Å^3
• 极化表面积: 50.52 Å^2
• 可自由旋转的化学键: 7
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 4
• 质子供体: 1
• Log P: 2.84
• LOG S: -3.16
• 极化表面积: 50.52 Å^2
• 可自由旋转的化学键: 7