(4S)-N-(2,4-dichlorophenyl)-4-hydroxy-4-(methoxymethyl)-3,3-dimethylpiperidine-1-carboxamide

• ChemBase编号: 621550
• 分子式: C16H22Cl2N2O3
• 平均质量: 361.26348
• 单一同位素质量: 360.10074793
• SMILES: C(=O)(N1CC([C@](CC1)(O)COC)(C)C)Nc1c(cc(cc1)Cl)Cl
• Canonical SMILES: COC[C@]1(O)CCN(CC1(C)C)C(=O)Nc1ccc(cc1Cl)Cl
• InChI: InChI=1S/C16H22Cl2N2O3/c1-15(2)9-20(7-6-16(15,22)10-23-3)14(21)19-13-5-4-11(17)8-12(13)18/h4-5,8,22H,6-7,9-10H2,1-3H3,(H,19,21)/t16-/m1/s1
• InChIKey: AHSJLGMSBJNDQG-MRXNPFEDSA-N

名称和登记号

名称

• IUPAC标准名: (4S)-N-(2,4-dichlorophenyl)-4-hydroxy-4-(methoxymethyl)-3,3-dimethylpiperidine-1-carboxamide
• IUPAC传统名: (4S)-N-(2,4-dichlorophenyl)-4-hydroxy-4-(methoxymethyl)-3,3-dimethylpiperidine-1-carboxamide
• 别名: (4S*)-N-(2,4-dichlorophenyl)-4-hydroxy-4-(methoxymethyl)-3,3-dimethylpiperidine-1-carboxamide

理论计算性质

JChem

• Acid pKa: 12.040049
• 质子受体: 3
• 质子供体: 2
• LogD (pH = 5.5): 2.69938
• LogD (pH = 7.4): 2.6993706
• Log P: 2.6993802
• 摩尔折射率: 92.4174 cm^3
• 极化性: 35.493412 Å^3
• 极化表面积: 61.8 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: 2
• Log P: 2.91
• LOG S: -4.32
• 极化表面积: 61.8 Å^2
• 可自由旋转的化学键: 3