(4S)-4-(methoxymethyl)-3,3-dimethyl-1-(oxane-4-carbonyl)piperidin-4-ol

• ChemBase编号: 583215
• 分子式: C15H27NO4
• 平均质量: 285.37918
• 单一同位素质量: 285.19400835
• SMILES: N1(C(=O)C2CCOCC2)CC([C@](CC1)(O)COC)(C)C
• Canonical SMILES: COC[C@]1(O)CCN(CC1(C)C)C(=O)C1CCOCC1
• InChI: InChI=1S/C15H27NO4/c1-14(2)10-16(7-6-15(14,18)11-19-3)13(17)12-4-8-20-9-5-12/h12,18H,4-11H2,1-3H3/t15-/m1/s1
• InChIKey: XCWPKFASERJWIC-OAHLLOKOSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 13.546769
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): 0.004595219
• LogD (pH = 7.4): 0.0045971996
• Log P: 0.004597538
• 摩尔折射率: 76.4267 cm^3
• 极化性: 30.145306 Å^3
• 极化表面积: 59.0 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: 0.39
• LOG S: -1.61
• 极化表面积: 59.0 Å^2
• 可自由旋转的化学键: 3