(4S)-N-(5-chloro-2-methylphenyl)-4-hydroxy-4-(methoxymethyl)-3,3-dimethylpiperidine-1-carboxamide

• ChemBase编号: 488269
• 分子式: C17H25ClN2O3
• 平均质量: 340.845
• 单一同位素质量: 340.15537035
• SMILES: C(=O)(N1CC([C@](CC1)(O)COC)(C)C)Nc1cc(ccc1C)Cl
• Canonical SMILES: COC[C@]1(O)CCN(CC1(C)C)C(=O)Nc1cc(Cl)ccc1C
• InChI: InChI=1S/C17H25ClN2O3/c1-12-5-6-13(18)9-14(12)19-15(21)20-8-7-17(22,11-23-4)16(2,3)10-20/h5-6,9,22H,7-8,10-11H2,1-4H3,(H,19,21)/t17-/m1/s1
• InChIKey: RPDINKJQCQMCSD-QGZVFWFLSA-N

名称和登记号

名称

• IUPAC标准名: (4S)-N-(5-chloro-2-methylphenyl)-4-hydroxy-4-(methoxymethyl)-3,3-dimethylpiperidine-1-carboxamide
• IUPAC传统名: (4S)-N-(5-chloro-2-methylphenyl)-4-hydroxy-4-(methoxymethyl)-3,3-dimethylpiperidine-1-carboxamide
• 别名: (4S*)-N-(5-chloro-2-methylphenyl)-4-hydroxy-4-(methoxymethyl)-3,3-dimethylpiperidine-1-carboxamide

理论计算性质

JChem

• Acid pKa: 13.067699
• 质子受体: 3
• 质子供体: 2
• LogD (pH = 5.5): 2.6087568
• LogD (pH = 7.4): 2.6087558
• Log P: 2.6087568
• 摩尔折射率: 92.6538 cm^3
• 极化性: 35.317913 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: 2.96
• LOG S: -4.21
• 极化表面积: 61.8 Å^2
• 可自由旋转的化学键: 3