(2R)-2-hydroxy-1-[4-(3-methylphenoxy)piperidin-1-yl]-2-phenylethan-1-one

• ChemBase编号: 685431
• 分子式: C20H23NO3
• 平均质量: 325.40152
• 单一同位素质量: 325.1677936
• SMILES: C(=O)(N1CCC(Oc2cc(ccc2)C)CC1)[C@@H](c1ccccc1)O
• Canonical SMILES: Cc1cccc(c1)OC1CCN(CC1)C(=O)[C@@H](c1ccccc1)O
• InChI: InChI=1S/C20H23NO3/c1-15-6-5-9-18(14-15)24-17-10-12-21(13-11-17)20(23)19(22)16-7-3-2-4-8-16/h2-9,14,17,19,22H,10-13H2,1H3/t19-/m1/s1
• InChIKey: JVFSUYKZVTUFBI-LJQANCHMSA-N

名称和登记号

名称

• IUPAC标准名: (2R)-2-hydroxy-1-[4-(3-methylphenoxy)piperidin-1-yl]-2-phenylethan-1-one
• IUPAC传统名: (2R)-2-hydroxy-1-[4-(3-methylphenoxy)piperidin-1-yl]-2-phenylethanone
• 别名: (1R)-2-[4-(3-methylphenoxy)-1-piperidinyl]-2-oxo-1-phenylethanol

理论计算性质

JChem

• Acid pKa: 12.451573
• 质子受体: 3
• 质子供体: 1
• LogD (pH = 5.5): 2.7018778
• LogD (pH = 7.4): 2.701874
• Log P: 2.7018778
• 摩尔折射率: 93.3448 cm^3
• 极化性: 36.347683 Å^3
• 极化表面积: 49.77 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: 1
• Log P: 3.47
• LOG S: -4.54
• 极化表面积: 49.77 Å^2
• 可自由旋转的化学键: 4