7-{[(3S,4S)-4-(4-fluorophenyl)-3-hydroxypiperidin-1-yl]methyl}-4-methyl-2H-chromen-2-one

• ChemBase编号: 717625
• 分子式: C22H22FNO3
• 平均质量: 367.4133832
• 单一同位素质量: 367.15837179
• SMILES: c12oc(=O)cc(c1ccc(c2)CN1C[C@H]([C@@H](CC1)c1ccc(cc1)F)O)C
• Canonical SMILES: O[C@@H]1CN(CC[C@H]1c1ccc(cc1)F)Cc1ccc2c(c1)oc(=O)cc2C
• InChI: InChI=1S/C22H22FNO3/c1-14-10-22(26)27-21-11-15(2-7-18(14)21)12-24-9-8-19(20(25)13-24)16-3-5-17(23)6-4-16/h2-7,10-11,19-20,25H,8-9,12-13H2,1H3/t19-,20+/m0/s1
• InChIKey: ZOYWSUXLGYIQCB-VQTJNVASSA-N

名称和登记号

名称

• IUPAC标准名: 7-{[(3S,4S)-4-(4-fluorophenyl)-3-hydroxypiperidin-1-yl]methyl}-4-methyl-2H-chromen-2-one
• IUPAC传统名: 7-{[(3S,4S)-4-(4-fluorophenyl)-3-hydroxypiperidin-1-yl]methyl}-4-methylchromen-2-one
• 别名: 7-{[(3S*,4S*)-4-(4-fluorophenyl)-3-hydroxypiperidin-1-yl]methyl}-4-methyl-2H-chromen-2-one

理论计算性质

JChem

• Acid pKa: 14.476253
• 质子受体: 3
• 质子供体: 1
• LogD (pH = 5.5): 0.7479023
• LogD (pH = 7.4): 2.520907
• Log P: 3.4410923
• 摩尔折射率: 102.6598 cm^3
• 极化性: 39.169724 Å^3
• 极化表面积: 49.77 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: 3.38
• LOG S: -3.76
• 极化表面积: 53.68 Å^2
• 可自由旋转的化学键: 3