4,4-difluoro-N-(6-methoxy-1,3-dimethyl-2-oxo-2,3-dihydro-1H-1,3-benzodiazol-5-yl)piperidine-1-carboxamide

• ChemBase编号: 358671
• 分子式: C16H20F2N4O3
• 平均质量: 354.3518064
• 单一同位素质量: 354.15034696
• SMILES: c1(=O)n(c2c(n1C)cc(NC(=O)N1CCC(CC1)(F)F)c(c2)OC)C
• Canonical SMILES: COc1cc2n(C)c(=O)n(c2cc1NC(=O)N1CCC(CC1)(F)F)C
• InChI: InChI=1S/C16H20F2N4O3/c1-20-11-8-10(13(25-3)9-12(11)21(2)15(20)24)19-14(23)22-6-4-16(17,18)5-7-22/h8-9H,4-7H2,1-3H3,(H,19,23)
• InChIKey: FYJIGPXPEVOVGJ-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 4,4-difluoro-N-(6-methoxy-1,3-dimethyl-2-oxo-2,3-dihydro-1H-1,3-benzodiazol-5-yl)piperidine-1-carboxamide
• IUPAC传统名: 4,4-difluoro-N-(6-methoxy-1,3-dimethyl-2-oxo-1,3-benzodiazol-5-yl)piperidine-1-carboxamide
• 别名: 4,4-difluoro-N-(6-methoxy-1,3-dimethyl-2-oxo-2,3-dihydro-1H-benzimidazol-5-yl)piperidine-1-carboxamide

理论计算性质

JChem

• Acid pKa: 11.765311
• 质子受体: 3
• 质子供体: 1
• LogD (pH = 5.5): 1.4989777
• LogD (pH = 7.4): 1.49896
• Log P: 1.4989779
• 摩尔折射率: 87.6255 cm^3
• 极化性: 32.245834 Å^3
• 极化表面积: 65.12 Å^2
• 可自由旋转的化学键: 2
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 3
• 质子供体: 1
• Log P: 0.98
• LOG S: -2.62
• 极化表面积: 68.5 Å^2
• 可自由旋转的化学键: 2