3-(3-chlorophenyl)-1-(4-hydroxypiperidin-1-yl)-3-phenylpropan-1-one

• ChemBase编号: 547163
• 分子式: C20H22ClNO2
• 平均质量: 343.84718
• 单一同位素质量: 343.13390663
• SMILES: C(=O)(N1CCC(CC1)O)CC(c1cc(Cl)ccc1)c1ccccc1
• Canonical SMILES: OC1CCN(CC1)C(=O)CC(c1cccc(c1)Cl)c1ccccc1
• InChI: InChI=1S/C20H22ClNO2/c21-17-8-4-7-16(13-17)19(15-5-2-1-3-6-15)14-20(24)22-11-9-18(23)10-12-22/h1-8,13,18-19,23H,9-12,14H2
• InChIKey: UPMAUPTWVKPVOE-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 3-(3-chlorophenyl)-1-(4-hydroxypiperidin-1-yl)-3-phenylpropan-1-one
• IUPAC传统名: 3-(3-chlorophenyl)-1-(4-hydroxypiperidin-1-yl)-3-phenylpropan-1-one
• 别名: 1-[3-(3-chlorophenyl)-3-phenylpropanoyl]-4-piperidinol

理论计算性质

JChem

• Acid pKa: 15.177588
• 质子受体: 2
• 质子供体: 1
• LogD (pH = 5.5): 3.0388994
• LogD (pH = 7.4): 3.0388997
• Log P: 3.0388997
• 摩尔折射率: 96.7549 cm^3
• 极化性: 37.610264 Å^3
• 极化表面积: 40.54 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: 2
• 质子供体: 1
• Log P: 2.14
• LOG S: -4.88
• 极化表面积: 40.54 Å^2
• 可自由旋转的化学键: 4