(3R,4R)-N-[(2-fluorophenyl)methyl]-4-hydroxy-3-methyl-4-(oxan-4-yl)piperidine-1-carboxamide

• ChemBase编号: 368674
• 分子式: C19H27FN2O3
• 平均质量: 350.4276832
• 单一同位素质量: 350.20057095
• SMILES: N1(C(=O)NCc2c(F)cccc2)C[C@H]([C@@](CC1)(C1CCOCC1)O)C
• Canonical SMILES: O=C(N1CC[C@@]([C@@H](C1)C)(O)C1CCOCC1)NCc1ccccc1F
• InChI: InChI=1S/C19H27FN2O3/c1-14-13-22(9-8-19(14,24)16-6-10-25-11-7-16)18(23)21-12-15-4-2-3-5-17(15)20/h2-5,14,16,24H,6-13H2,1H3,(H,21,23)/t14-,19+/m1/s1
• InChIKey: UGOLCBYBLINKKW-KUHUBIRLSA-N

名称和登记号

名称

• IUPAC标准名: (3R,4R)-N-[(2-fluorophenyl)methyl]-4-hydroxy-3-methyl-4-(oxan-4-yl)piperidine-1-carboxamide
• IUPAC传统名: (3R,4R)-N-[(2-fluorophenyl)methyl]-4-hydroxy-3-methyl-4-(oxan-4-yl)piperidine-1-carboxamide
• 别名: (3R*,4R*)-N-(2-fluorobenzyl)-4-hydroxy-3-methyl-4-(tetrahydro-2H-pyran-4-yl)-1-piperidinecarboxamide

理论计算性质

JChem

• Acid pKa: 14.08279
• 质子受体: 3
• 质子供体: 2
• LogD (pH = 5.5): 1.317308
• LogD (pH = 7.4): 1.3173081
• Log P: 1.3173081
• 摩尔折射率: 93.9855 cm^3
• 极化性: 36.160236 Å^3
• 极化表面积: 61.8 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: 3
• 质子供体: 2
• Log P: 1.79
• LOG S: -3.28
• 极化表面积: 61.8 Å^2
• 可自由旋转的化学键: 3