(4S)-1-(2,3-dichlorobenzoyl)-4-(methoxymethyl)-3,3-dimethylpiperidin-4-ol

• ChemBase编号: 473172
• 分子式: C16H21Cl2NO3
• 平均质量: 346.24884
• 单一同位素质量: 345.0898489
• SMILES: C(=O)(c1c(c(Cl)ccc1)Cl)N1CC([C@](CC1)(O)COC)(C)C
• Canonical SMILES: COC[C@]1(O)CCN(CC1(C)C)C(=O)c1cccc(c1Cl)Cl
• InChI: InChI=1S/C16H21Cl2NO3/c1-15(2)9-19(8-7-16(15,21)10-22-3)14(20)11-5-4-6-12(17)13(11)18/h4-6,21H,7-10H2,1-3H3/t16-/m1/s1
• InChIKey: ZHDNDSUBQFMQOC-MRXNPFEDSA-N

名称和登记号

名称

• IUPAC标准名: (4S)-1-(2,3-dichlorobenzoyl)-4-(methoxymethyl)-3,3-dimethylpiperidin-4-ol
• IUPAC传统名: (4S)-1-(2,3-dichlorobenzoyl)-4-(methoxymethyl)-3,3-dimethylpiperidin-4-ol
• 别名: (4S*)-1-(2,3-dichlorobenzoyl)-4-(methoxymethyl)-3,3-dimethylpiperidin-4-ol

理论计算性质

JChem

• Acid pKa: 13.546737
• 质子受体: 3
• 质子供体: 1
• LogD (pH = 5.5): 2.6458554
• LogD (pH = 7.4): 2.6458552
• Log P: 2.6458554
• 摩尔折射率: 87.9561 cm^3
• 极化性: 34.173874 Å^3
• 极化表面积: 49.77 Å^2
• 可自由旋转的化学键: 3
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 3
• 质子供体: 1
• Log P: 2.78
• LOG S: -4.1
• 极化表面积: 49.77 Å^2
• 可自由旋转的化学键: 3