(3S,4S)-1-[4-(methoxymethyl)-5-methyl-1,2-oxazole-3-carbonyl]-4-(naphthalen-2-yl)piperidin-3-ol

• ChemBase编号: 696329
• 分子式: C22H24N2O4
• 平均质量: 380.43696
• 单一同位素质量: 380.17360726
• SMILES: c1(c(c(on1)C)COC)C(=O)N1C[C@H]([C@H](c2cc3c(cc2)cccc3)CC1)O
• Canonical SMILES: COCc1c(C)onc1C(=O)N1CC[C@H]([C@@H](C1)O)c1ccc2c(c1)cccc2
• InChI: InChI=1S/C22H24N2O4/c1-14-19(13-27-2)21(23-28-14)22(26)24-10-9-18(20(25)12-24)17-8-7-15-5-3-4-6-16(15)11-17/h3-8,11,18,20,25H,9-10,12-13H2,1-2H3/t18-,20+/m0/s1
• InChIKey: BBGREYXHYADUMP-AZUAARDMSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 14.461404
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): 2.3606882
• LogD (pH = 7.4): 2.360688
• Log P: 2.3606882
• 摩尔折射率: 107.2369 cm^3
• 极化性: 41.475975 Å^3
• 极化表面积: 75.8 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: 1.97
• LOG S: -3.65
• 极化表面积: 75.8 Å^2
• 可自由旋转的化学键: 4