1-[(2,4-difluoro-3-methoxyphenyl)methyl]-N-methylpiperidine-2-carboxamide

• ChemBase编号: 713414
• 分子式: C15H20F2N2O2
• 平均质量: 298.3283064
• 单一同位素质量: 298.14928433
• SMILES: N1(Cc2c(c(c(cc2)F)OC)F)C(C(=O)NC)CCCC1
• Canonical SMILES: CNC(=O)C1CCCCN1Cc1ccc(c(c1F)OC)F
• InChI: InChI=1S/C15H20F2N2O2/c1-18-15(20)12-5-3-4-8-19(12)9-10-6-7-11(16)14(21-2)13(10)17/h6-7,12H,3-5,8-9H2,1-2H3,(H,18,20)
• InChIKey: BZNZMOUJKCAPQP-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 1-[(2,4-difluoro-3-methoxyphenyl)methyl]-N-methylpiperidine-2-carboxamide
• IUPAC传统名: 1-[(2,4-difluoro-3-methoxyphenyl)methyl]-N-methylpiperidine-2-carboxamide
• 别名: 1-(2,4-difluoro-3-methoxybenzyl)-N-methylpiperidine-2-carboxamide

理论计算性质

JChem

• Acid pKa: 14.028424
• 质子受体: 3
• 质子供体: 1
• LogD (pH = 5.5): 1.4459796
• LogD (pH = 7.4): 1.9855411
• Log P: 1.9994143
• 摩尔折射率: 76.1875 cm^3
• 极化性: 28.986956 Å^3
• 极化表面积: 41.57 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: 3
• 质子供体: 1
• Log P: 1.11
• LOG S: -2.32
• 极化表面积: 41.57 Å^2
• 可自由旋转的化学键: 4