2-fluoro-N-{3-[(3R,4R)-4-hydroxy-4-(2-methoxyethyl)-3-methylpiperidin-1-yl]-3-oxopropyl}benzamide

• ChemBase编号: 662659
• 分子式: C19H27FN2O4
• 平均质量: 366.4270832
• 单一同位素质量: 366.19548557
• SMILES: N1(C(=O)CCNC(=O)c2c(F)cccc2)C[C@H]([C@@](CC1)(CCOC)O)C
• Canonical SMILES: COCC[C@]1(O)CCN(C[C@H]1C)C(=O)CCNC(=O)c1ccccc1F
• InChI: InChI=1S/C19H27FN2O4/c1-14-13-22(11-8-19(14,25)9-12-26-2)17(23)7-10-21-18(24)15-5-3-4-6-16(15)20/h3-6,14,25H,7-13H2,1-2H3,(H,21,24)/t14-,19-/m1/s1
• InChIKey: AZVGDUZUKHTOND-AUUYWEPGSA-N

名称和登记号

名称

• IUPAC标准名: 2-fluoro-N-{3-[(3R,4R)-4-hydroxy-4-(2-methoxyethyl)-3-methylpiperidin-1-yl]-3-oxopropyl}benzamide
• IUPAC传统名: 2-fluoro-N-{3-[(3R,4R)-4-hydroxy-4-(2-methoxyethyl)-3-methylpiperidin-1-yl]-3-oxopropyl}benzamide
• 别名: 2-fluoro-N-{3-[(3R*,4R*)-4-hydroxy-4-(2-methoxyethyl)-3-methylpiperidin-1-yl]-3-oxopropyl}benzamide (non-preferred name)

理论计算性质

JChem

• Acid pKa: 13.229821
• 质子受体: 4
• 质子供体: 2
• LogD (pH = 5.5): 0.27980563
• LogD (pH = 7.4): 0.27980518
• Log P: 0.27980578
• 摩尔折射率: 96.5883 cm^3
• 极化性: 36.789288 Å^3
• 极化表面积: 78.87 Å^2
• 可自由旋转的化学键: 7
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 4
• 质子供体: 2
• Log P: 0.28
• LOG S: -3.42
• 极化表面积: 78.87 Å^2
• 可自由旋转的化学键: 7