3-(3-chlorophenyl)-1-[4-hydroxy-4-(hydroxymethyl)piperidin-1-yl]-3-phenylpropan-1-one

• ChemBase编号: 691732
• 分子式: C21H24ClNO3
• 平均质量: 373.87316
• 单一同位素质量: 373.14447131
• SMILES: C(=O)(N1CCC(CC1)(O)CO)CC(c1cc(Cl)ccc1)c1ccccc1
• Canonical SMILES: OCC1(O)CCN(CC1)C(=O)CC(c1cccc(c1)Cl)c1ccccc1
• InChI: InChI=1S/C21H24ClNO3/c22-18-8-4-7-17(13-18)19(16-5-2-1-3-6-16)14-20(25)23-11-9-21(26,15-24)10-12-23/h1-8,13,19,24,26H,9-12,14-15H2
• InChIKey: BSYYLMKOBHSDJK-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 3-(3-chlorophenyl)-1-[4-hydroxy-4-(hydroxymethyl)piperidin-1-yl]-3-phenylpropan-1-one
• IUPAC传统名: 3-(3-chlorophenyl)-1-[4-hydroxy-4-(hydroxymethyl)piperidin-1-yl]-3-phenylpropan-1-one
• 别名: 1-[3-(3-chlorophenyl)-3-phenylpropanoyl]-4-(hydroxymethyl)piperidin-4-ol

理论计算性质

JChem

• Acid pKa: 13.806468
• 质子受体: 3
• 质子供体: 2
• LogD (pH = 5.5): 2.272566
• LogD (pH = 7.4): 2.272566
• Log P: 2.2725663
• 摩尔折射率: 102.9368 cm^3
• 极化性: 40.076035 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: 3.06
• LOG S: -4.54
• 极化表面积: 60.77 Å^2
• 可自由旋转的化学键: 5