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

• ChemBase编号: 600745
• 分子式: C17H19NO3
• 平均质量: 285.33766
• 单一同位素质量: 285.13649347
• SMILES: N1(C(=O)OC)C[C@H]([C@H](c2cc3c(cc2)cccc3)CC1)O
• Canonical SMILES: COC(=O)N1CC[C@H]([C@@H](C1)O)c1ccc2c(c1)cccc2
• InChI: InChI=1S/C17H19NO3/c1-21-17(20)18-9-8-15(16(19)11-18)14-7-6-12-4-2-3-5-13(12)10-14/h2-7,10,15-16,19H,8-9,11H2,1H3/t15-,16+/m0/s1
• InChIKey: CJLYYJHJRUTUIO-JKSUJKDBSA-N

名称和登记号

名称

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

理论计算性质

Provided by Chembridge

• 可自由旋转的化学键: 2
• 质子受体: 3
• 质子供体: 1
• Log P: 2.22
• LOG S: -3.18
• 极化表面积: 49.77 Å^2

JChem

• 里宾斯基五规则: true
• Acid pKa: 14.457772
• 质子受体: 2
• 质子供体: 1
• LogD (pH = 5.5): 2.300071
• LogD (pH = 7.4): 2.300071
• Log P: 2.300071
• 摩尔折射率: 80.4032 cm^3
• 极化性: 32.514748 Å^3
• 极化表面积: 49.77 Å^2
• 可自由旋转的化学键: 2