(4S)-4-(methoxymethyl)-3,3-dimethyl-1-(oxan-4-yl)piperidin-4-ol

• ChemBase编号: 576855
• 分子式: C14H27NO3
• 平均质量: 257.36908
• 单一同位素质量: 257.19909373
• SMILES: N1(CC([C@](CC1)(O)COC)(C)C)C1CCOCC1
• Canonical SMILES: COC[C@]1(O)CCN(CC1(C)C)C1CCOCC1
• InChI: InChI=1S/C14H27NO3/c1-13(2)10-15(12-4-8-18-9-5-12)7-6-14(13,16)11-17-3/h12,16H,4-11H2,1-3H3/t14-/m1/s1
• InChIKey: FVZMRMGTPMWFJE-CQSZACIVSA-N

名称和登记号

名称

• IUPAC标准名: (4S)-4-(methoxymethyl)-3,3-dimethyl-1-(oxan-4-yl)piperidin-4-ol
• IUPAC传统名: (4S)-4-(methoxymethyl)-3,3-dimethyl-1-(oxan-4-yl)piperidin-4-ol
• 别名: (4S)-4-(methoxymethyl)-3,3-dimethyl-1-(tetrahydro-2H-pyran-4-yl)-4-piperidinol

理论计算性质

JChem

• Acid pKa: 13.548506
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): -3.088169
• LogD (pH = 7.4): -1.8742545
• Log P: 0.3178835
• 摩尔折射率: 71.8803 cm^3
• 极化性: 28.591433 Å^3
• 极化表面积: 41.93 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: 2.35
• LOG S: -2.08
• 极化表面积: 41.93 Å^2
• 可自由旋转的化学键: 3