6-[(3S,4S)-4-(4-fluorophenyl)-3-hydroxypiperidine-1-carbonyl]-2,2-dimethyl-3,4-dihydro-2H-pyran-4-one

• ChemBase编号: 441452
• 分子式: C19H22FNO4
• 平均质量: 347.3806832
• 单一同位素质量: 347.15328641
• SMILES: C1(=CC(=O)CC(O1)(C)C)C(=O)N1C[C@H]([C@@H](CC1)c1ccc(cc1)F)O
• Canonical SMILES: O=C1C=C(OC(C1)(C)C)C(=O)N1CC[C@H]([C@@H](C1)O)c1ccc(cc1)F
• InChI: InChI=1S/C19H22FNO4/c1-19(2)10-14(22)9-17(25-19)18(24)21-8-7-15(16(23)11-21)12-3-5-13(20)6-4-12/h3-6,9,15-16,23H,7-8,10-11H2,1-2H3/t15-,16+/m0/s1
• InChIKey: NXAUTXRSHKTBGC-JKSUJKDBSA-N

名称和登记号

名称

• IUPAC标准名: 6-[(3S,4S)-4-(4-fluorophenyl)-3-hydroxypiperidine-1-carbonyl]-2,2-dimethyl-3,4-dihydro-2H-pyran-4-one
• IUPAC传统名: 6-[(3S,4S)-4-(4-fluorophenyl)-3-hydroxypiperidine-1-carbonyl]-2,2-dimethyl-3H-pyran-4-one
• 别名: 6-{[(3S*,4S*)-4-(4-fluorophenyl)-3-hydroxypiperidin-1-yl]carbonyl}-2,2-dimethyl-2,3-dihydro-4H-pyran-4-one

理论计算性质

JChem

• Acid pKa: 14.472215
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): 1.5757244
• LogD (pH = 7.4): 1.5757251
• Log P: 1.5757251
• 摩尔折射率: 91.9761 cm^3
• 极化性: 34.876938 Å^3
• 极化表面积: 66.84 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: 4
• 质子供体: 1
• Log P: 2.43
• LOG S: -3.81
• 极化表面积: 66.84 Å^2
• 可自由旋转的化学键: 2