(2S)-2-hydroxy-1-[4-(2-methoxyphenoxy)piperidin-1-yl]-2-phenylethan-1-one

• ChemBase编号: 691607
• 分子式: C20H23NO4
• 平均质量: 341.40092
• 单一同位素质量: 341.16270822
• SMILES: C(=O)(N1CCC(Oc2c(OC)cccc2)CC1)[C@H](c1ccccc1)O
• Canonical SMILES: COc1ccccc1OC1CCN(CC1)C(=O)[C@H](c1ccccc1)O
• InChI: InChI=1S/C20H23NO4/c1-24-17-9-5-6-10-18(17)25-16-11-13-21(14-12-16)20(23)19(22)15-7-3-2-4-8-15/h2-10,16,19,22H,11-14H2,1H3/t19-/m0/s1
• InChIKey: LONBRROTAOQTCN-IBGZPJMESA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 12.451573
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): 2.030785
• LogD (pH = 7.4): 2.0307813
• Log P: 2.030785
• 摩尔折射率: 94.7668 cm^3
• 极化性: 37.102917 Å^3
• 极化表面积: 59.0 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: 4
• 质子供体: 1
• Log P: 2.83
• LOG S: -4.11
• 极化表面积: 59.0 Å^2
• 可自由旋转的化学键: 5