methyl 6-[(3S,4S)-3-hydroxy-4-(naphthalen-2-yl)piperidin-1-yl]pyrazine-2-carboxylate

• ChemBase编号: 771664
• 分子式: C21H21N3O3
• 平均质量: 363.40974
• 单一同位素质量: 363.15829155
• SMILES: n1c(C(=O)OC)cncc1N1C[C@H]([C@H](c2cc3c(cc2)cccc3)CC1)O
• Canonical SMILES: COC(=O)c1cncc(n1)N1CC[C@H]([C@@H](C1)O)c1ccc2c(c1)cccc2
• InChI: InChI=1S/C21H21N3O3/c1-27-21(26)18-11-22-12-20(23-18)24-9-8-17(19(25)13-24)16-7-6-14-4-2-3-5-15(14)10-16/h2-7,10-12,17,19,25H,8-9,13H2,1H3/t17-,19+/m0/s1
• InChIKey: NGTNTMHTSBOWCH-PKOBYXMFSA-N

名称和登记号

名称

• IUPAC标准名: methyl 6-[(3S,4S)-3-hydroxy-4-(naphthalen-2-yl)piperidin-1-yl]pyrazine-2-carboxylate
• IUPAC传统名: methyl 6-[(3S,4S)-3-hydroxy-4-(naphthalen-2-yl)piperidin-1-yl]pyrazine-2-carboxylate
• 别名: methyl 6-[(3S*,4S*)-3-hydroxy-4-(2-naphthyl)piperidin-1-yl]pyrazine-2-carboxylate

理论计算性质

JChem

• Acid pKa: 14.448087
• 质子受体: 5
• 质子供体: 1
• LogD (pH = 5.5): 2.6934452
• LogD (pH = 7.4): 2.6934457
• Log P: 2.6934457
• 摩尔折射率: 102.6599 cm^3
• 极化性: 40.21788 Å^3
• 极化表面积: 75.55 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: 5
• 质子供体: 1
• Log P: 2.63
• LOG S: -4.1
• 极化表面积: 75.55 Å^2
• 可自由旋转的化学键: 4