1-[(3S,4R)-3-ethyl-4-hydroxy-4-methylpiperidin-1-yl]-2-(3,4,5-trimethoxyphenyl)ethan-1-one

• ChemBase编号: 336850
• 分子式: C19H29NO5
• 平均质量: 351.43726
• 单一同位素质量: 351.20457303
• SMILES: N1(C(=O)Cc2cc(c(c(c2)OC)OC)OC)C[C@@H]([C@@](CC1)(O)C)CC
• Canonical SMILES: CC[C@H]1CN(CC[C@@]1(C)O)C(=O)Cc1cc(OC)c(c(c1)OC)OC
• InChI: InChI=1S/C19H29NO5/c1-6-14-12-20(8-7-19(14,2)22)17(21)11-13-9-15(23-3)18(25-5)16(10-13)24-4/h9-10,14,22H,6-8,11-12H2,1-5H3/t14-,19+/m0/s1
• InChIKey: LUHSGDCLOANCAY-IFXJQAMLSA-N

名称和登记号

名称

• IUPAC标准名: 1-[(3S,4R)-3-ethyl-4-hydroxy-4-methylpiperidin-1-yl]-2-(3,4,5-trimethoxyphenyl)ethan-1-one
• IUPAC传统名: 1-[(3S,4R)-3-ethyl-4-hydroxy-4-methylpiperidin-1-yl]-2-(3,4,5-trimethoxyphenyl)ethanone
• 别名: (3S*,4R*)-3-ethyl-4-methyl-1-[(3,4,5-trimethoxyphenyl)acetyl]piperidin-4-ol

理论计算性质

JChem

• Acid pKa: 14.708117
• 质子受体: 5
• 质子供体: 1
• LogD (pH = 5.5): 1.3009182
• LogD (pH = 7.4): 1.3009183
• Log P: 1.3009183
• 摩尔折射率: 95.7507 cm^3
• 极化性: 37.41689 Å^3
• 极化表面积: 68.23 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: 1
• Log P: 1.92
• LOG S: -3.4
• 极化表面积: 68.23 Å^2
• 可自由旋转的化学键: 6