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

• ChemBase编号: 784121
• 分子式: C20H22N2O2
• 平均质量: 322.40088
• 单一同位素质量: 322.16812795
• SMILES: c1(onc(c1)C)CN1C[C@H]([C@H](c2cc3c(cc2)cccc3)CC1)O
• Canonical SMILES: O[C@@H]1CN(CC[C@H]1c1ccc2c(c1)cccc2)Cc1onc(c1)C
• InChI: InChI=1S/C20H22N2O2/c1-14-10-18(24-21-14)12-22-9-8-19(20(23)13-22)17-7-6-15-4-2-3-5-16(15)11-17/h2-7,10-11,19-20,23H,8-9,12-13H2,1H3/t19-,20+/m0/s1
• InChIKey: KONVZGRGQRYQPO-VQTJNVASSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 14.464053
• 质子受体: 3
• 质子供体: 1
• LogD (pH = 5.5): 0.15994126
• LogD (pH = 7.4): 1.919978
• Log P: 2.5942755
• 摩尔折射率: 95.032 cm^3
• 极化性: 37.575066 Å^3
• 极化表面积: 49.5 Å^2
• 可自由旋转的化学键: 3
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 4
• 质子供体: 1
• Log P: 2.19
• LOG S: -2.41
• 极化表面积: 49.5 Å^2
• 可自由旋转的化学键: 3