(3R,4R)-1-(3-fluoropyridin-4-yl)-3-methyl-4-(oxan-4-yl)piperidin-4-ol

• ChemBase编号: 584053
• 分子式: C16H23FN2O2
• 平均质量: 294.3644232
• 单一同位素质量: 294.17435621
• SMILES: N1(c2c(F)cncc2)C[C@H]([C@@](CC1)(C1CCOCC1)O)C
• Canonical SMILES: C[C@@H]1CN(CC[C@@]1(O)C1CCOCC1)c1ccncc1F
• InChI: InChI=1S/C16H23FN2O2/c1-12-11-19(15-2-6-18-10-14(15)17)7-5-16(12,20)13-3-8-21-9-4-13/h2,6,10,12-13,20H,3-5,7-9,11H2,1H3/t12-,16+/m1/s1
• InChIKey: CGQNCHIHGXBAHN-WBMJQRKESA-N

名称和登记号

名称

• IUPAC标准名: (3R,4R)-1-(3-fluoropyridin-4-yl)-3-methyl-4-(oxan-4-yl)piperidin-4-ol
• IUPAC传统名: (3R,4R)-1-(3-fluoropyridin-4-yl)-3-methyl-4-(oxan-4-yl)piperidin-4-ol
• 别名: (3R*,4R*)-1-(3-fluoro-4-pyridinyl)-3-methyl-4-(tetrahydro-2H-pyran-4-yl)-4-piperidinol

理论计算性质

JChem

• Acid pKa: 14.27167
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): 0.47140804
• LogD (pH = 7.4): 1.1146661
• Log P: 1.1492579
• 摩尔折射率: 79.8699 cm^3
• 极化性: 30.367464 Å^3
• 极化表面积: 45.59 Å^2
• 可自由旋转的化学键: 2
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 3
• 质子供体: 1
• Log P: 1.75
• LOG S: -2.84
• 极化表面积: 45.59 Å^2
• 可自由旋转的化学键: 2