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

• ChemBase编号: 416204
• 分子式: C17H24Cl2N2O3
• 平均质量: 375.29006
• 单一同位素质量: 374.116398
• SMILES: N1(C(=O)NCc2c(cc(cc2)Cl)Cl)CC([C@](CC1)(O)COC)(C)C
• Canonical SMILES: COC[C@]1(O)CCN(CC1(C)C)C(=O)NCc1ccc(cc1Cl)Cl
• InChI: InChI=1S/C17H24Cl2N2O3/c1-16(2)10-21(7-6-17(16,23)11-24-3)15(22)20-9-12-4-5-13(18)8-14(12)19/h4-5,8,23H,6-7,9-11H2,1-3H3,(H,20,22)/t17-/m1/s1
• InChIKey: IMLRQMUGKBBORI-QGZVFWFLSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 13.350776
• 质子受体: 3
• 质子供体: 2
• LogD (pH = 5.5): 2.4062846
• LogD (pH = 7.4): 2.4062843
• Log P: 2.4062848
• 摩尔折射率: 95.4716 cm^3
• 极化性: 37.322685 Å^3
• 极化表面积: 61.8 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: 3
• 质子供体: 2
• Log P: 3.03
• LOG S: -4.52
• 极化表面积: 61.8 Å^2
• 可自由旋转的化学键: 4