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

• ChemBase编号: 609704
• 分子式: C17H25NO5
• 平均质量: 323.3841
• 单一同位素质量: 323.17327291
• SMILES: N1(C(=O)CCc2cc(c(cc2)OC)OC)C[C@H]([C@H](CC1)CO)O
• Canonical SMILES: OC[C@H]1CCN(C[C@H]1O)C(=O)CCc1ccc(c(c1)OC)OC
• InChI: InChI=1S/C17H25NO5/c1-22-15-5-3-12(9-16(15)23-2)4-6-17(21)18-8-7-13(11-19)14(20)10-18/h3,5,9,13-14,19-20H,4,6-8,10-11H2,1-2H3/t13-,14-/m1/s1
• InChIKey: DZYWXFFZHAALIH-ZIAGYGMSSA-N

名称和登记号

名称

• IUPAC标准名: 3-(3,4-dimethoxyphenyl)-1-[(3S,4R)-3-hydroxy-4-(hydroxymethyl)piperidin-1-yl]propan-1-one
• IUPAC传统名: 3-(3,4-dimethoxyphenyl)-1-[(3S,4R)-3-hydroxy-4-(hydroxymethyl)piperidin-1-yl]propan-1-one
• 别名: (3S*,4R*)-1-[3-(3,4-dimethoxyphenyl)propanoyl]-4-(hydroxymethyl)-3-piperidinol

理论计算性质

JChem

• Acid pKa: 14.434951
• 质子受体: 5
• 质子供体: 2
• LogD (pH = 5.5): 0.1259431
• LogD (pH = 7.4): 0.12594318
• Log P: 0.12594321
• 摩尔折射率: 86.3136 cm^3
• 极化性: 33.691303 Å^3
• 极化表面积: 79.23 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: 5
• 质子供体: 2
• Log P: 0.3
• LOG S: -1.81
• 极化表面积: 79.23 Å^2
• 可自由旋转的化学键: 6