2-(3-chloro-4-hydroxyphenyl)-1-[4-(1-hydroxy-3-methylbutyl)piperidin-1-yl]ethan-1-one

• ChemBase编号: 709000
• 分子式: C18H26ClNO3
• 平均质量: 339.85694
• 单一同位素质量: 339.16012138
• SMILES: N1(C(=O)Cc2cc(c(cc2)O)Cl)CCC(C(CC(C)C)O)CC1
• Canonical SMILES: CC(CC(C1CCN(CC1)C(=O)Cc1ccc(c(c1)Cl)O)O)C
• InChI: InChI=1S/C18H26ClNO3/c1-12(2)9-17(22)14-5-7-20(8-6-14)18(23)11-13-3-4-16(21)15(19)10-13/h3-4,10,12,14,17,21-22H,5-9,11H2,1-2H3
• InChIKey: OORSEOWMHOOKIF-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 2-(3-chloro-4-hydroxyphenyl)-1-[4-(1-hydroxy-3-methylbutyl)piperidin-1-yl]ethan-1-one
• IUPAC传统名: 2-(3-chloro-4-hydroxyphenyl)-1-[4-(1-hydroxy-3-methylbutyl)piperidin-1-yl]ethanone
• 别名: 2-chloro-4-{2-[4-(1-hydroxy-3-methylbutyl)-1-piperidinyl]-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): 2.999641
• LogD (pH = 7.4): 2.8905332
• Log P: 3.0012286
• 摩尔折射率: 92.4016 cm^3
• 极化性: 36.025215 Å^3
• 极化表面积: 60.77 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: 2
• Log P: 2.84
• LOG S: -3.52
• 极化表面积: 60.77 Å^2
• 可自由旋转的化学键: 5