4,4-difluoro-N-{4-[(2-methoxyethyl)carbamoyl]phenyl}piperidine-1-carboxamide

• ChemBase编号: 452137
• 分子式: C16H21F2N3O3
• 平均质量: 341.3530464
• 单一同位素质量: 341.15509799
• SMILES: C(=O)(N1CCC(CC1)(F)F)Nc1ccc(C(=O)NCCOC)cc1
• Canonical SMILES: COCCNC(=O)c1ccc(cc1)NC(=O)N1CCC(CC1)(F)F
• InChI: InChI=1S/C16H21F2N3O3/c1-24-11-8-19-14(22)12-2-4-13(5-3-12)20-15(23)21-9-6-16(17,18)7-10-21/h2-5H,6-11H2,1H3,(H,19,22)(H,20,23)
• InChIKey: ZEKONRSBOOIQPH-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 4,4-difluoro-N-{4-[(2-methoxyethyl)carbamoyl]phenyl}piperidine-1-carboxamide
• IUPAC传统名: 4,4-difluoro-N-{4-[(2-methoxyethyl)carbamoyl]phenyl}piperidine-1-carboxamide
• 别名: 4,4-difluoro-N-(4-{[(2-methoxyethyl)amino]carbonyl}phenyl)piperidine-1-carboxamide

理论计算性质

JChem

• Acid pKa: 12.832424
• 质子受体: 3
• 质子供体: 2
• LogD (pH = 5.5): 1.4218274
• LogD (pH = 7.4): 1.4218261
• Log P: 1.4218277
• 摩尔折射率: 86.0123 cm^3
• 极化性: 31.617481 Å^3
• 极化表面积: 70.67 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: 2
• Log P: 0.44
• LOG S: -2.06
• 极化表面积: 70.67 Å^2
• 可自由旋转的化学键: 5