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

• ChemBase编号: 685792
• 分子式: C14H24N2O3
• 平均质量: 268.35196
• 单一同位素质量: 268.17869264
• SMILES: C1([C@](CCN(C1)Cc1onc(c1)C)(O)COC)(C)C
• Canonical SMILES: COC[C@]1(O)CCN(CC1(C)C)Cc1onc(c1)C
• InChI: InChI=1S/C14H24N2O3/c1-11-7-12(19-15-11)8-16-6-5-14(17,10-18-4)13(2,3)9-16/h7,17H,5-6,8-10H2,1-4H3/t14-/m1/s1
• InChIKey: VCZJEBVYVQYKTH-CQSZACIVSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 13.548403
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): -1.7941554
• LogD (pH = 7.4): -0.060066253
• Log P: 0.4970872
• 摩尔折射率: 73.9284 cm^3
• 极化性: 28.612768 Å^3
• 极化表面积: 58.73 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: 0.25
• LOG S: -0.36
• 极化表面积: 58.73 Å^2
• 可自由旋转的化学键: 4