2-{[(4-fluorophenyl)methyl](methyl)amino}-1-[(3R,4R)-4-hydroxy-3-methyl-4-(oxan-4-yl)piperidin-1-yl]ethan-1-one

• ChemBase编号: 401322
• 分子式: C21H31FN2O3
• 平均质量: 378.4808432
• 单一同位素质量: 378.23187108
• SMILES: N1(C(=O)CN(Cc2ccc(F)cc2)C)C[C@H]([C@@](CC1)(C1CCOCC1)O)C
• Canonical SMILES: CN(CC(=O)N1CC[C@@]([C@@H](C1)C)(O)C1CCOCC1)Cc1ccc(cc1)F
• InChI: InChI=1S/C21H31FN2O3/c1-16-13-24(10-9-21(16,26)18-7-11-27-12-8-18)20(25)15-23(2)14-17-3-5-19(22)6-4-17/h3-6,16,18,26H,7-15H2,1-2H3/t16-,21+/m1/s1
• InChIKey: LLTOUOWODNKYMR-IERDGZPVSA-N

名称和登记号

名称

• IUPAC标准名: 2-{[(4-fluorophenyl)methyl](methyl)amino}-1-[(3R,4R)-4-hydroxy-3-methyl-4-(oxan-4-yl)piperidin-1-yl]ethan-1-one
• IUPAC传统名: 2-{[(4-fluorophenyl)methyl](methyl)amino}-1-[(3R,4R)-4-hydroxy-3-methyl-4-(oxan-4-yl)piperidin-1-yl]ethanone
• 别名: (3R*,4R*)-1-[N-(4-fluorobenzyl)-N-methylglycyl]-3-methyl-4-(tetrahydro-2H-pyran-4-yl)piperidin-4-ol

理论计算性质

JChem

• Acid pKa: 14.2714
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): -0.24765155
• LogD (pH = 7.4): 1.1554254
• Log P: 1.3186761
• 摩尔折射率: 103.8411 cm^3
• 极化性: 40.20948 Å^3
• 极化表面积: 53.01 Å^2
• 可自由旋转的化学键: 5
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 4
• 质子供体: 1
• Log P: 2.27
• LOG S: -3.9
• 极化表面积: 53.01 Å^2
• 可自由旋转的化学键: 5