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

• ChemBase编号: 459046
• 分子式: C18H22N2O2
• 平均质量: 298.37948
• 单一同位素质量: 298.16812795
• SMILES: N1(C(=O)NCC)C[C@H]([C@H](c2cc3c(cc2)cccc3)CC1)O
• Canonical SMILES: CCNC(=O)N1CC[C@H]([C@@H](C1)O)c1ccc2c(c1)cccc2
• InChI: InChI=1S/C18H22N2O2/c1-2-19-18(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,2,9-10,12H2,1H3,(H,19,22)/t16-,17+/m0/s1
• InChIKey: XQRNOOSJBBMNNE-DLBZAZTESA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 14.421057
• 质子受体: 2
• 质子供体: 2
• LogD (pH = 5.5): 1.9277183
• LogD (pH = 7.4): 1.9277183
• Log P: 1.9277184
• 摩尔折射率: 87.1016 cm^3
• 极化性: 34.813103 Å^3
• 极化表面积: 52.57 Å^2
• 可自由旋转的化学键: 2
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 2
• 质子供体: 2
• Log P: 2.72
• LOG S: -3.7
• 极化表面积: 52.57 Å^2
• 可自由旋转的化学键: 2