5-[(3S,4S)-3-hydroxy-4-(naphthalen-2-yl)piperidine-1-carbonyl]pyrazin-2-ol

• ChemBase编号: 315923
• 分子式: C20H19N3O3
• 平均质量: 349.38316
• 单一同位素质量: 349.14264148
• SMILES: N1(C(=O)c2ncc(nc2)O)C[C@H]([C@H](c2cc3c(cc2)cccc3)CC1)O
• Canonical SMILES: O[C@@H]1CN(CC[C@H]1c1ccc2c(c1)cccc2)C(=O)c1cnc(cn1)O
• InChI: InChI=1S/C20H19N3O3/c24-18-12-23(20(26)17-10-22-19(25)11-21-17)8-7-16(18)15-6-5-13-3-1-2-4-14(13)9-15/h1-6,9-11,16,18,24H,7-8,12H2,(H,22,25)/t16-,18+/m0/s1
• InChIKey: SLHGZQHMMNMOJB-FUHWJXTLSA-N

名称和登记号

名称

• IUPAC标准名: 5-[(3S,4S)-3-hydroxy-4-(naphthalen-2-yl)piperidine-1-carbonyl]pyrazin-2-ol
• IUPAC传统名: 5-[(3S,4S)-3-hydroxy-4-(naphthalen-2-yl)piperidine-1-carbonyl]pyrazin-2-ol
• 别名: 5-{[(3S*,4S*)-3-hydroxy-4-(2-naphthyl)piperidin-1-yl]carbonyl}pyrazin-2-ol

理论计算性质

JChem

• Acid pKa: 9.694096
• 质子受体: 5
• 质子供体: 2
• LogD (pH = 5.5): 1.7763246
• LogD (pH = 7.4): 1.7741835
• Log P: 1.776352
• 摩尔折射率: 97.0587 cm^3
• 极化性: 38.174484 Å^3
• 极化表面积: 86.55 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: 5
• 质子供体: 2
• Log P: 2.05
• LOG S: -3.5
• 极化表面积: 86.55 Å^2
• 可自由旋转的化学键: 2