2-methoxyethyl (3S,4S)-3-hydroxy-4-(naphthalen-2-yl)piperidine-1-carboxylate

• ChemBase编号: 566316
• 分子式: C19H23NO4
• 平均质量: 329.39022
• 单一同位素质量: 329.16270822
• SMILES: N1(C(=O)OCCOC)C[C@H]([C@H](c2cc3c(cc2)cccc3)CC1)O
• Canonical SMILES: COCCOC(=O)N1CC[C@H]([C@@H](C1)O)c1ccc2c(c1)cccc2
• InChI: InChI=1S/C19H23NO4/c1-23-10-11-24-19(22)20-9-8-17(18(21)13-20)16-7-6-14-4-2-3-5-15(14)12-16/h2-7,12,17-18,21H,8-11,13H2,1H3/t17-,18+/m0/s1
• InChIKey: CDMUINYEBVJHRC-ZWKOTPCHSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 14.457772
• 质子受体: 3
• 质子供体: 1
• LogD (pH = 5.5): 2.2530956
• LogD (pH = 7.4): 2.2530954
• Log P: 2.2530956
• 摩尔折射率: 91.4467 cm^3
• 极化性: 36.88282 Å^3
• 极化表面积: 59.0 Å^2
• 可自由旋转的化学键: 5
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 4
• 质子供体: 1
• Log P: 3.2
• LOG S: -4.33
• 极化表面积: 59.0 Å^2
• 可自由旋转的化学键: 5