(3S,4S)-4-(naphthalen-2-yl)-1-(1,2-oxazole-3-carbonyl)piperidin-3-ol

• ChemBase编号: 568420
• 分子式: C19H18N2O3
• 平均质量: 322.35782
• 单一同位素质量: 322.13174245
• SMILES: N1(C(=O)c2nocc2)C[C@H]([C@H](c2cc3c(cc2)cccc3)CC1)O
• Canonical SMILES: O[C@@H]1CN(CC[C@H]1c1ccc2c(c1)cccc2)C(=O)c1nocc1
• InChI: InChI=1S/C19H18N2O3/c22-18-12-21(19(23)17-8-10-24-20-17)9-7-16(18)15-6-5-13-3-1-2-4-14(13)11-15/h1-6,8,10-11,16,18,22H,7,9,12H2/t16-,18+/m0/s1
• InChIKey: DOAATTDUXDFMMC-FUHWJXTLSA-N

名称和登记号

名称

• IUPAC标准名: (3S,4S)-4-(naphthalen-2-yl)-1-(1,2-oxazole-3-carbonyl)piperidin-3-ol
• IUPAC传统名: (3S,4S)-4-(naphthalen-2-yl)-1-(1,2-oxazole-3-carbonyl)piperidin-3-ol
• 别名: (3S*,4S*)-1-(isoxazol-3-ylcarbonyl)-4-(2-naphthyl)piperidin-3-ol

理论计算性质

JChem

• Acid pKa: 14.461404
• 质子受体: 3
• 质子供体: 1
• LogD (pH = 5.5): 2.28535
• LogD (pH = 7.4): 2.28535
• Log P: 2.28535
• 摩尔折射率: 90.5201 cm^3
• 极化性: 35.34117 Å^3
• 极化表面积: 66.57 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: 4
• 质子供体: 1
• Log P: 0.69
• LOG S: -2.14
• 极化表面积: 66.57 Å^2
• 可自由旋转的化学键: 2