2-(3,5-dimethoxyphenyl)-1-[(3S,4R)-3-hydroxy-4-(hydroxymethyl)piperidin-1-yl]ethan-1-one

• ChemBase编号: 527186
• 分子式: C16H23NO5
• 平均质量: 309.35752
• 单一同位素质量: 309.15762284
• SMILES: N1(C(=O)Cc2cc(cc(c2)OC)OC)C[C@H]([C@H](CC1)CO)O
• Canonical SMILES: OC[C@H]1CCN(C[C@H]1O)C(=O)Cc1cc(OC)cc(c1)OC
• InChI: InChI=1S/C16H23NO5/c1-21-13-5-11(6-14(8-13)22-2)7-16(20)17-4-3-12(10-18)15(19)9-17/h5-6,8,12,15,18-19H,3-4,7,9-10H2,1-2H3/t12-,15-/m1/s1
• InChIKey: IBGMFFNRKHGWIT-IUODEOHRSA-N

名称和登记号

名称

• IUPAC标准名: 2-(3,5-dimethoxyphenyl)-1-[(3S,4R)-3-hydroxy-4-(hydroxymethyl)piperidin-1-yl]ethan-1-one
• IUPAC传统名: 2-(3,5-dimethoxyphenyl)-1-[(3S,4R)-3-hydroxy-4-(hydroxymethyl)piperidin-1-yl]ethanone
• 别名: (3S*,4R*)-1-[(3,5-dimethoxyphenyl)acetyl]-4-(hydroxymethyl)-3-piperidinol

理论计算性质

JChem

• Acid pKa: 14.434937
• 质子受体: 5
• 质子供体: 2
• LogD (pH = 5.5): -0.31862548
• LogD (pH = 7.4): -0.31862548
• Log P: -0.31862545
• 摩尔折射率: 81.7126 cm^3
• 极化性: 31.855406 Å^3
• 极化表面积: 79.23 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: 5
• 质子供体: 2
• Log P: -0.23
• LOG S: -1.26
• 极化表面积: 79.23 Å^2
• 可自由旋转的化学键: 5