N-[2-(4-fluorophenyl)ethyl]-2-[(3R,4R)-4-hydroxy-4-(2-methoxyethyl)-3-methylpiperidin-1-yl]acetamide

• ChemBase编号: 412918
• 分子式: C19H29FN2O3
• 平均质量: 352.4435632
• 单一同位素质量: 352.21622102
• SMILES: N1(C[C@H]([C@@](CC1)(CCOC)O)C)CC(=O)NCCc1ccc(F)cc1
• Canonical SMILES: COCC[C@]1(O)CCN(C[C@H]1C)CC(=O)NCCc1ccc(cc1)F
• InChI: InChI=1S/C19H29FN2O3/c1-15-13-22(11-8-19(15,24)9-12-25-2)14-18(23)21-10-7-16-3-5-17(20)6-4-16/h3-6,15,24H,7-14H2,1-2H3,(H,21,23)/t15-,19-/m1/s1
• InChIKey: XRTQVALRZWCGEF-DNVCBOLYSA-N

名称和登记号

名称

• IUPAC标准名: N-[2-(4-fluorophenyl)ethyl]-2-[(3R,4R)-4-hydroxy-4-(2-methoxyethyl)-3-methylpiperidin-1-yl]acetamide
• IUPAC传统名: N-[2-(4-fluorophenyl)ethyl]-2-[(3R,4R)-4-hydroxy-4-(2-methoxyethyl)-3-methylpiperidin-1-yl]acetamide
• 别名: N-[2-(4-fluorophenyl)ethyl]-2-[(3R*,4R*)-4-hydroxy-4-(2-methoxyethyl)-3-methyl-1-piperidinyl]acetamide

理论计算性质

JChem

• Acid pKa: 14.281111
• 质子受体: 4
• 质子供体: 2
• LogD (pH = 5.5): -1.0616287
• LogD (pH = 7.4): 0.5939647
• Log P: 0.9748586
• 摩尔折射率: 96.3148 cm^3
• 极化性: 37.25998 Å^3
• 极化表面积: 61.8 Å^2
• 可自由旋转的化学键: 8
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 4
• 质子供体: 2
• Log P: 1.58
• LOG S: -3.12
• 极化表面积: 61.8 Å^2
• 可自由旋转的化学键: 8