N-(4-{3-[(3-fluorophenyl)amino]piperidine-1-carbonyl}phenyl)acetamide

• ChemBase编号: 485978
• 分子式: C20H22FN3O2
• 平均质量: 355.4059832
• 单一同位素质量: 355.16960518
• SMILES: N1(C(=O)c2ccc(NC(=O)C)cc2)CC(Nc2cc(F)ccc2)CCC1
• Canonical SMILES: CC(=O)Nc1ccc(cc1)C(=O)N1CCCC(C1)Nc1cccc(c1)F
• InChI: InChI=1S/C20H22FN3O2/c1-14(25)22-17-9-7-15(8-10-17)20(26)24-11-3-6-19(13-24)23-18-5-2-4-16(21)12-18/h2,4-5,7-10,12,19,23H,3,6,11,13H2,1H3,(H,22,25)
• InChIKey: HBRAKANUGYTFJP-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 13.756777
• 质子受体: 3
• 质子供体: 2
• LogD (pH = 5.5): 2.3834167
• LogD (pH = 7.4): 2.3916085
• Log P: 2.391714
• 摩尔折射率: 101.5032 cm^3
• 极化性: 36.92554 Å^3
• 极化表面积: 61.44 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: 2
• 质子供体: 2
• Log P: 2.94
• LOG S: -5.03
• 极化表面积: 61.44 Å^2
• 可自由旋转的化学键: 4