2-(3-chloro-4-hydroxyphenyl)-1-[(4S)-4-hydroxy-4-(methoxymethyl)-3,3-dimethylpiperidin-1-yl]ethan-1-one

• ChemBase编号: 422050
• 分子式: C17H24ClNO4
• 平均质量: 341.82976
• 单一同位素质量: 341.13938593
• SMILES: N1(C(=O)Cc2cc(c(cc2)O)Cl)CC([C@](CC1)(O)COC)(C)C
• Canonical SMILES: COC[C@]1(O)CCN(CC1(C)C)C(=O)Cc1ccc(c(c1)Cl)O
• InChI: InChI=1S/C17H24ClNO4/c1-16(2)10-19(7-6-17(16,22)11-23-3)15(21)9-12-4-5-14(20)13(18)8-12/h4-5,8,20,22H,6-7,9-11H2,1-3H3/t17-/m1/s1
• InChIKey: NWEHZDGEGZEDOK-QGZVFWFLSA-N

名称和登记号

名称

• IUPAC标准名: 2-(3-chloro-4-hydroxyphenyl)-1-[(4S)-4-hydroxy-4-(methoxymethyl)-3,3-dimethylpiperidin-1-yl]ethan-1-one
• IUPAC传统名: 2-(3-chloro-4-hydroxyphenyl)-1-[(4S)-4-hydroxy-4-(methoxymethyl)-3,3-dimethylpiperidin-1-yl]ethanone
• 别名: (4S*)-1-[(3-chloro-4-hydroxyphenyl)acetyl]-4-(methoxymethyl)-3,3-dimethylpiperidin-4-ol

理论计算性质

JChem

• Acid pKa: 7.9332533
• 质子受体: 4
• 质子供体: 2
• LogD (pH = 5.5): 1.7168232
• LogD (pH = 7.4): 1.6077152
• Log P: 1.718411
• 摩尔折射率: 89.1836 cm^3
• 极化性: 34.90927 Å^3
• 极化表面积: 70.0 Å^2
• 可自由旋转的化学键: 4
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 4
• 质子供体: 2
• Log P: 1.76
• LOG S: -2.62
• 极化表面积: 70.0 Å^2
• 可自由旋转的化学键: 4