1-{1-[(3R)-3-hydroxy-3-phenylpropyl]-4-phenylpiperidin-4-yl}ethan-1-one

• ChemBase编号: 485124
• 分子式: C22H27NO2
• 平均质量: 337.45528
• 单一同位素质量: 337.20417911
• SMILES: C1(CCN(CC1)CC[C@H](c1ccccc1)O)(C(=O)C)c1ccccc1
• Canonical SMILES: O[C@@H](c1ccccc1)CCN1CCC(CC1)(C(=O)C)c1ccccc1
• InChI: InChI=1S/C22H27NO2/c1-18(24)22(20-10-6-3-7-11-20)13-16-23(17-14-22)15-12-21(25)19-8-4-2-5-9-19/h2-11,21,25H,12-17H2,1H3/t21-/m1/s1
• InChIKey: VMZWEFWKUSMBRU-OAQYLSRUSA-N

名称和登记号

名称

• IUPAC标准名: 1-{1-[(3R)-3-hydroxy-3-phenylpropyl]-4-phenylpiperidin-4-yl}ethan-1-one
• IUPAC传统名: 1-{1-[(3R)-3-hydroxy-3-phenylpropyl]-4-phenylpiperidin-4-yl}ethanone
• 别名: 1-{1-[(3R)-3-hydroxy-3-phenylpropyl]-4-phenyl-4-piperidinyl}ethanone

理论计算性质

JChem

• Acid pKa: 14.443462
• 质子受体: 3
• 质子供体: 1
• LogD (pH = 5.5): 0.4151698
• LogD (pH = 7.4): 2.1220653
• Log P: 3.436822
• 摩尔折射率: 101.9576 cm^3
• 极化性: 39.85195 Å^3
• 极化表面积: 40.54 Å^2
• 可自由旋转的化学键: 6
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 3
• 质子供体: 1
• Log P: 2.54
• LOG S: -2.82
• 极化表面积: 40.54 Å^2
• 可自由旋转的化学键: 6