(4S)-1-(3-fluoropyridin-4-yl)-4-(methoxymethyl)-3,3-dimethylpiperidin-4-ol

• ChemBase编号: 445160
• 分子式: C14H21FN2O2
• 平均质量: 268.3271432
• 单一同位素质量: 268.15870614
• SMILES: N1(CC([C@](CC1)(O)COC)(C)C)c1c(F)cncc1
• Canonical SMILES: COC[C@]1(O)CCN(CC1(C)C)c1ccncc1F
• InChI: InChI=1S/C14H21FN2O2/c1-13(2)9-17(7-5-14(13,18)10-19-3)12-4-6-16-8-11(12)15/h4,6,8,18H,5,7,9-10H2,1-3H3/t14-/m1/s1
• InChIKey: PUCFRNMXHNYUBX-CQSZACIVSA-N

名称和登记号

名称

• IUPAC标准名: (4S)-1-(3-fluoropyridin-4-yl)-4-(methoxymethyl)-3,3-dimethylpiperidin-4-ol
• IUPAC传统名: (4S)-1-(3-fluoropyridin-4-yl)-4-(methoxymethyl)-3,3-dimethylpiperidin-4-ol
• 别名: (4S)-1-(3-fluoro-4-pyridinyl)-4-(methoxymethyl)-3,3-dimethyl-4-piperidinol

理论计算性质

JChem

• Acid pKa: 13.547036
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): 0.4960142
• LogD (pH = 7.4): 1.138427
• Log P: 1.1728472
• 摩尔折射率: 71.9628 cm^3
• 极化性: 27.419199 Å^3
• 极化表面积: 45.59 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: 3
• 质子供体: 1
• Log P: 1.71
• LOG S: -2.62
• 极化表面积: 45.59 Å^2
• 可自由旋转的化学键: 3