3-(2-chlorophenyl)-3-(3-hydroxyphenyl)-1-(4-hydroxypiperidin-1-yl)propan-1-one

• ChemBase编号: 707355
• 分子式: C20H22ClNO3
• 平均质量: 359.84658
• 单一同位素质量: 359.12882125
• SMILES: C(=O)(N1CCC(CC1)O)CC(c1c(Cl)cccc1)c1cc(O)ccc1
• Canonical SMILES: OC1CCN(CC1)C(=O)CC(c1ccccc1Cl)c1cccc(c1)O
• InChI: InChI=1S/C20H22ClNO3/c21-19-7-2-1-6-17(19)18(14-4-3-5-16(24)12-14)13-20(25)22-10-8-15(23)9-11-22/h1-7,12,15,18,23-24H,8-11,13H2
• InChIKey: GSFYQJFAGZWRKR-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 3-(2-chlorophenyl)-3-(3-hydroxyphenyl)-1-(4-hydroxypiperidin-1-yl)propan-1-one
• IUPAC传统名: 3-(2-chlorophenyl)-3-(3-hydroxyphenyl)-1-(4-hydroxypiperidin-1-yl)propan-1-one
• 别名: 1-[3-(2-chlorophenyl)-3-(3-hydroxyphenyl)propanoyl]-4-piperidinol

理论计算性质

JChem

• Acid pKa: 9.438563
• 质子受体: 3
• 质子供体: 2
• LogD (pH = 5.5): 2.7352843
• LogD (pH = 7.4): 2.7314017
• Log P: 2.7353344
• 摩尔折射率: 98.7358 cm^3
• 极化性: 38.22408 Å^3
• 极化表面积: 60.77 Å^2
• 可自由旋转的化学键: 4
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 3
• 质子供体: 2
• Log P: 1.48
• LOG S: -4.45
• 极化表面积: 60.77 Å^2
• 可自由旋转的化学键: 4