2-(3-chloro-4-hydroxyphenyl)-1-{2-[2-(1H-pyrazol-1-yl)ethyl]piperidin-1-yl}ethan-1-one

• ChemBase编号: 556948
• 分子式: C18H22ClN3O2
• 平均质量: 347.83918
• 单一同位素质量: 347.14005464
• SMILES: C(=O)(N1C(CCn2nccc2)CCCC1)Cc1cc(c(cc1)O)Cl
• Canonical SMILES: O=C(N1CCCCC1CCn1cccn1)Cc1ccc(c(c1)Cl)O
• InChI: InChI=1S/C18H22ClN3O2/c19-16-12-14(5-6-17(16)23)13-18(24)22-10-2-1-4-15(22)7-11-21-9-3-8-20-21/h3,5-6,8-9,12,15,23H,1-2,4,7,10-11,13H2
• InChIKey: JYRZUUIFHKGCLB-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 2-(3-chloro-4-hydroxyphenyl)-1-{2-[2-(1H-pyrazol-1-yl)ethyl]piperidin-1-yl}ethan-1-one
• IUPAC传统名: 2-(3-chloro-4-hydroxyphenyl)-1-{2-[2-(pyrazol-1-yl)ethyl]piperidin-1-yl}ethanone
• 别名: 2-chloro-4-(2-oxo-2-{2-[2-(1H-pyrazol-1-yl)ethyl]-1-piperidinyl}ethyl)phenol

理论计算性质

JChem

• Acid pKa: 7.9332547
• 质子受体: 3
• 质子供体: 1
• LogD (pH = 5.5): 2.749833
• LogD (pH = 7.4): 2.6408598
• Log P: 2.7515569
• 摩尔折射率: 105.4369 cm^3
• 极化性: 36.28698 Å^3
• 极化表面积: 58.36 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: 3
• 质子供体: 1
• Log P: 2.46
• LOG S: -3.26
• 极化表面积: 58.36 Å^2
• 可自由旋转的化学键: 5