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

• ChemBase编号: 770862
• 分子式: C17H20ClN3O2
• 平均质量: 333.8126
• 单一同位素质量: 333.12440458
• SMILES: N1(C(=O)Cc2cc(c(cc2)O)Cl)CCC(c2n[nH]cc2C)CC1
• Canonical SMILES: O=C(N1CCC(CC1)c1n[nH]cc1C)Cc1ccc(c(c1)Cl)O
• InChI: InChI=1S/C17H20ClN3O2/c1-11-10-19-20-17(11)13-4-6-21(7-5-13)16(23)9-12-2-3-15(22)14(18)8-12/h2-3,8,10,13,22H,4-7,9H2,1H3,(H,19,20)
• InChIKey: DAYKNBUEOKTWLZ-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 7.9332547
• 质子受体: 3
• 质子供体: 2
• LogD (pH = 5.5): 2.76889
• LogD (pH = 7.4): 2.6598642
• Log P: 2.7705607
• 摩尔折射率: 90.8832 cm^3
• 极化性: 34.37452 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: 2.36
• LOG S: -3.07
• 极化表面积: 69.22 Å^2
• 可自由旋转的化学键: 3