N-(5-fluoro-2-methoxyphenyl)-4-(1-hydroxy-3-phenylpropyl)piperidine-1-carboxamide

• ChemBase编号: 752829
• 分子式: C22H27FN2O3
• 平均质量: 386.4597832
• 单一同位素质量: 386.20057095
• SMILES: C(=O)(N1CCC(CC1)C(CCc1ccccc1)O)Nc1cc(ccc1OC)F
• Canonical SMILES: COc1ccc(cc1NC(=O)N1CCC(CC1)C(CCc1ccccc1)O)F
• InChI: InChI=1S/C22H27FN2O3/c1-28-21-10-8-18(23)15-19(21)24-22(27)25-13-11-17(12-14-25)20(26)9-7-16-5-3-2-4-6-16/h2-6,8,10,15,17,20,26H,7,9,11-14H2,1H3,(H,24,27)
• InChIKey: BOAABDSCRRQBPY-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N-(5-fluoro-2-methoxyphenyl)-4-(1-hydroxy-3-phenylpropyl)piperidine-1-carboxamide
• IUPAC传统名: N-(5-fluoro-2-methoxyphenyl)-4-(1-hydroxy-3-phenylpropyl)piperidine-1-carboxamide
• 别名: N-(5-fluoro-2-methoxyphenyl)-4-(1-hydroxy-3-phenylpropyl)piperidine-1-carboxamide

理论计算性质

JChem

• Acid pKa: 11.586431
• 质子受体: 3
• 质子供体: 2
• LogD (pH = 5.5): 3.6059234
• LogD (pH = 7.4): 3.605897
• Log P: 3.605924
• 摩尔折射率: 108.2518 cm^3
• 极化性: 40.828175 Å^3
• 极化表面积: 61.8 Å^2
• 可自由旋转的化学键: 6
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 3
• 质子供体: 2
• Log P: 3.51
• LOG S: -5.01
• 极化表面积: 61.8 Å^2
• 可自由旋转的化学键: 6