2-(2-acetyl-4,5-dimethoxyphenyl)-1-[(4S)-4-hydroxy-3,3,4-trimethylpiperidin-1-yl]ethan-1-one

• ChemBase编号: 823766
• 分子式: C20H29NO5
• 平均质量: 363.44796
• 单一同位素质量: 363.20457303
• SMILES: N1(C(=O)Cc2c(cc(c(c2)OC)OC)C(=O)C)CC([C@](CC1)(O)C)(C)C
• Canonical SMILES: COc1cc(CC(=O)N2CC[C@](C(C2)(C)C)(C)O)c(cc1OC)C(=O)C
• InChI: InChI=1S/C20H29NO5/c1-13(22)15-11-17(26-6)16(25-5)9-14(15)10-18(23)21-8-7-20(4,24)19(2,3)12-21/h9,11,24H,7-8,10,12H2,1-6H3/t20-/m0/s1
• InChIKey: HTRAGJCUEIRMIZ-FQEVSTJZSA-N

名称和登记号

名称

• IUPAC标准名: 2-(2-acetyl-4,5-dimethoxyphenyl)-1-[(4S)-4-hydroxy-3,3,4-trimethylpiperidin-1-yl]ethan-1-one
• IUPAC传统名: 2-(2-acetyl-4,5-dimethoxyphenyl)-1-[(4S)-4-hydroxy-3,3,4-trimethylpiperidin-1-yl]ethanone
• 别名: 1-(2-{2-[(4S*)-4-hydroxy-3,3,4-trimethylpiperidin-1-yl]-2-oxoethyl}-4,5-dimethoxyphenyl)ethanone

理论计算性质

JChem

• Acid pKa: 14.49126
• 质子受体: 5
• 质子供体: 1
• LogD (pH = 5.5): 1.0640199
• LogD (pH = 7.4): 1.0640199
• Log P: 1.06402
• 摩尔折射率: 99.4322 cm^3
• 极化性: 38.631645 Å^3
• 极化表面积: 76.07 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: 1
• Log P: 2.1
• LOG S: -3.64
• 极化表面积: 76.07 Å^2
• 可自由旋转的化学键: 5