3-[(3-fluorophenyl)amino]-N-(4-methylphenyl)piperidine-1-carboxamide

• ChemBase编号: 616540
• 分子式: C19H22FN3O
• 平均质量: 327.3958832
• 单一同位素质量: 327.17469056
• SMILES: C(=O)(N1CC(Nc2cc(F)ccc2)CCC1)Nc1ccc(cc1)C
• Canonical SMILES: Cc1ccc(cc1)NC(=O)N1CCCC(C1)Nc1cccc(c1)F
• InChI: InChI=1S/C19H22FN3O/c1-14-7-9-16(10-8-14)22-19(24)23-11-3-6-18(13-23)21-17-5-2-4-15(20)12-17/h2,4-5,7-10,12,18,21H,3,6,11,13H2,1H3,(H,22,24)
• InChIKey: MIVOPIIXYIWNJE-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 3-[(3-fluorophenyl)amino]-N-(4-methylphenyl)piperidine-1-carboxamide
• IUPAC传统名: 3-[(3-fluorophenyl)amino]-N-(4-methylphenyl)piperidine-1-carboxamide
• 别名: 3-[(3-fluorophenyl)amino]-N-(4-methylphenyl)-1-piperidinecarboxamide

理论计算性质

JChem

• Acid pKa: 13.787149
• 质子受体: 2
• 质子供体: 2
• LogD (pH = 5.5): 3.7125795
• LogD (pH = 7.4): 3.720843
• Log P: 3.7209496
• 摩尔折射率: 96.1427 cm^3
• 极化性: 35.133137 Å^3
• 极化表面积: 44.37 Å^2
• 可自由旋转的化学键: 3
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 1
• 质子供体: 2
• Log P: 3.99
• LOG S: -5.66
• 极化表面积: 44.37 Å^2
• 可自由旋转的化学键: 3