(3R,4R)-1-(3-fluoropyridin-2-yl)-3-methyl-4-(oxan-4-yl)piperidin-4-ol

• ChemBase编号: 697863
• 分子式: C16H23FN2O2
• 平均质量: 294.3644232
• 单一同位素质量: 294.17435621
• SMILES: N1(c2ncccc2F)C[C@H]([C@@](CC1)(C1CCOCC1)O)C
• Canonical SMILES: C[C@@H]1CN(CC[C@@]1(O)C1CCOCC1)c1ncccc1F
• InChI: InChI=1S/C16H23FN2O2/c1-12-11-19(15-14(17)3-2-7-18-15)8-6-16(12,20)13-4-9-21-10-5-13/h2-3,7,12-13,20H,4-6,8-11H2,1H3/t12-,16+/m1/s1
• InChIKey: ZDAZDKKXBRVEIK-WBMJQRKESA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 14.271524
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): 1.7267573
• LogD (pH = 7.4): 1.7434974
• Log P: 1.7437154
• 摩尔折射率: 80.1834 cm^3
• 极化性: 30.371763 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: 1.82
• LOG S: -2.9
• 极化表面积: 45.59 Å^2
• 可自由旋转的化学键: 2