N-[(2R,4S,6S)-2-(3,5-difluorophenyl)-6-[1-(propan-2-yl)piperidin-4-yl]oxan-4-yl]acetamide

• ChemBase编号: 629834
• 分子式: C21H30F2N2O2
• 平均质量: 380.4719064
• 单一同位素质量: 380.22753465
• SMILES: O1[C@@H](c2cc(cc(c2)F)F)C[C@H](C[C@H]1C1CCN(CC1)C(C)C)NC(=O)C
• Canonical SMILES: CC(=O)N[C@H]1C[C@H](O[C@H](C1)c1cc(F)cc(c1)F)C1CCN(CC1)C(C)C
• InChI: InChI=1S/C21H30F2N2O2/c1-13(2)25-6-4-15(5-7-25)20-11-19(24-14(3)26)12-21(27-20)16-8-17(22)10-18(23)9-16/h8-10,13,15,19-21H,4-7,11-12H2,1-3H3,(H,24,26)/t19-,20-,21+/m0/s1
• InChIKey: YIRBTAXMLOBZTR-PCCBWWKXSA-N

名称和登记号

名称

• IUPAC标准名: N-[(2R,4S,6S)-2-(3,5-difluorophenyl)-6-[1-(propan-2-yl)piperidin-4-yl]oxan-4-yl]acetamide
• IUPAC传统名: N-[(2R,4S,6S)-2-(3,5-difluorophenyl)-6-(1-isopropylpiperidin-4-yl)oxan-4-yl]acetamide
• 别名: N-[(2R*,4S*,6S*)-2-(3,5-difluorophenyl)-6-(1-isopropylpiperidin-4-yl)tetrahydro-2H-pyran-4-yl]acetamide

理论计算性质

JChem

• Acid pKa: 14.589241
• 质子受体: 3
• 质子供体: 1
• LogD (pH = 5.5): -0.85860884
• LogD (pH = 7.4): 0.36528692
• Log P: 2.5447748
• 摩尔折射率: 101.6604 cm^3
• 极化性: 39.264584 Å^3
• 极化表面积: 41.57 Å^2
• 可自由旋转的化学键: 4
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 3
• 质子供体: 1
• Log P: 1.81
• LOG S: -3.52
• 极化表面积: 41.57 Å^2
• 可自由旋转的化学键: 4