(3S,4S)-3-hydroxy-N,N-dimethyl-4-(naphthalen-2-yl)piperidine-1-carboxamide

• ChemBase编号: 514348
• 分子式: C18H22N2O2
• 平均质量: 298.37948
• 单一同位素质量: 298.16812795
• SMILES: N1(C(=O)N(C)C)C[C@H]([C@H](c2cc3c(cc2)cccc3)CC1)O
• Canonical SMILES: O[C@@H]1CN(CC[C@H]1c1ccc2c(c1)cccc2)C(=O)N(C)C
• InChI: InChI=1S/C18H22N2O2/c1-19(2)18(22)20-10-9-16(17(21)12-20)15-8-7-13-5-3-4-6-14(13)11-15/h3-8,11,16-17,21H,9-10,12H2,1-2H3/t16-,17+/m0/s1
• InChIKey: CFCXAIJZPBQUHL-DLBZAZTESA-N

名称和登记号

名称

• IUPAC标准名: (3S,4S)-3-hydroxy-N,N-dimethyl-4-(naphthalen-2-yl)piperidine-1-carboxamide
• IUPAC传统名: (3S,4S)-3-hydroxy-N,N-dimethyl-4-(naphthalen-2-yl)piperidine-1-carboxamide
• 别名: (3S*,4S*)-3-hydroxy-N,N-dimethyl-4-(2-naphthyl)piperidine-1-carboxamide

理论计算性质

JChem

• Acid pKa: 14.459656
• 质子受体: 2
• 质子供体: 1
• LogD (pH = 5.5): 1.7945864
• LogD (pH = 7.4): 1.7945864
• Log P: 1.7945865
• 摩尔折射率: 87.2497 cm^3
• 极化性: 34.813103 Å^3
• 极化表面积: 43.78 Å^2
• 可自由旋转的化学键: 1
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 2
• 质子供体: 1
• Log P: 2.59
• LOG S: -3.59
• 极化表面积: 43.78 Å^2
• 可自由旋转的化学键: 1