1-[(4S)-4-hydroxy-4-(methoxymethyl)-3,3-dimethylpiperidin-1-yl]-3-(4-methylbenzenesulfonyl)propan-1-one

• ChemBase编号: 630707
• 分子式: C19H29NO5S
• 平均质量: 383.50226
• 单一同位素质量: 383.17664403
• SMILES: S(=O)(=O)(c1ccc(cc1)C)CCC(=O)N1CC([C@](CC1)(O)COC)(C)C
• Canonical SMILES: COC[C@]1(O)CCN(CC1(C)C)C(=O)CCS(=O)(=O)c1ccc(cc1)C
• InChI: InChI=1S/C19H29NO5S/c1-15-5-7-16(8-6-15)26(23,24)12-9-17(21)20-11-10-19(22,14-25-4)18(2,3)13-20/h5-8,22H,9-14H2,1-4H3/t19-/m1/s1
• InChIKey: PYOCMRUWOTYDSL-LJQANCHMSA-N

名称和登记号

名称

• IUPAC标准名: 1-[(4S)-4-hydroxy-4-(methoxymethyl)-3,3-dimethylpiperidin-1-yl]-3-(4-methylbenzenesulfonyl)propan-1-one
• IUPAC传统名: 1-[(4S)-4-hydroxy-4-(methoxymethyl)-3,3-dimethylpiperidin-1-yl]-3-(4-methylbenzenesulfonyl)propan-1-one
• 别名: (4S*)-4-(methoxymethyl)-3,3-dimethyl-1-{3-[(4-methylphenyl)sulfonyl]propanoyl}piperidin-4-ol

理论计算性质

JChem

• Acid pKa: 13.546764
• 质子受体: 5
• 质子供体: 1
• LogD (pH = 5.5): 1.0010983
• LogD (pH = 7.4): 1.0010982
• Log P: 1.0010985
• 摩尔折射率: 100.8361 cm^3
• 极化性: 40.15255 Å^3
• 极化表面积: 83.91 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: 1.51
• LOG S: -3.29
• 极化表面积: 83.91 Å^2
• 可自由旋转的化学键: 6