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

• ChemBase编号: 680134
• 分子式: C20H21F2N3O2
• 平均质量: 373.3964464
• 单一同位素质量: 373.16018337
• SMILES: N1(C(=O)c2cc(NC(=O)C)ccc2)CC(Nc2cc(c(cc2)F)F)CCC1
• Canonical SMILES: CC(=O)Nc1cccc(c1)C(=O)N1CCCC(C1)Nc1ccc(c(c1)F)F
• InChI: InChI=1S/C20H21F2N3O2/c1-13(26)23-15-5-2-4-14(10-15)20(27)25-9-3-6-17(12-25)24-16-7-8-18(21)19(22)11-16/h2,4-5,7-8,10-11,17,24H,3,6,9,12H2,1H3,(H,23,26)
• InChIKey: XXIHYODVZVAGAN-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 13.98813
• 质子受体: 3
• 质子供体: 2
• LogD (pH = 5.5): 2.521767
• LogD (pH = 7.4): 2.5342543
• Log P: 2.534416
• 摩尔折射率: 101.7196 cm^3
• 极化性: 36.64458 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: 3.12
• LOG S: -5.49
• 极化表面积: 61.44 Å^2
• 可自由旋转的化学键: 4