2-{3-[2-(4-fluorophenyl)piperidine-1-carbonyl]phenoxy}acetamide

• ChemBase编号: 350597
• 分子式: C20H21FN2O3
• 平均质量: 356.3907432
• 单一同位素质量: 356.15362076
• SMILES: N1(C(=O)c2cc(OCC(=O)N)ccc2)C(c2ccc(cc2)F)CCCC1
• Canonical SMILES: NC(=O)COc1cccc(c1)C(=O)N1CCCCC1c1ccc(cc1)F
• InChI: InChI=1S/C20H21FN2O3/c21-16-9-7-14(8-10-16)18-6-1-2-11-23(18)20(25)15-4-3-5-17(12-15)26-13-19(22)24/h3-5,7-10,12,18H,1-2,6,11,13H2,(H2,22,24)
• InChIKey: JZPXRNHBHWBTNL-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 2-{3-[2-(4-fluorophenyl)piperidine-1-carbonyl]phenoxy}acetamide
• IUPAC传统名: 2-{3-[2-(4-fluorophenyl)piperidine-1-carbonyl]phenoxy}acetamide
• 别名: 2-(3-{[2-(4-fluorophenyl)-1-piperidinyl]carbonyl}phenoxy)acetamide

理论计算性质

JChem

• Acid pKa: 15.051111
• 质子受体: 3
• 质子供体: 1
• LogD (pH = 5.5): 2.5619159
• LogD (pH = 7.4): 2.5619159
• Log P: 2.5619159
• 摩尔折射率: 95.941 cm^3
• 极化性: 36.48182 Å^3
• 极化表面积: 72.63 Å^2
• 可自由旋转的化学键: 5
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 3
• 质子供体: 1
• Log P: 2.25
• LOG S: -3.72
• 极化表面积: 72.63 Å^2
• 可自由旋转的化学键: 5