1-[(2,3-difluoro-6-methoxyphenyl)methyl]-N-methylpiperidine-2-carboxamide

• ChemBase编号: 390371
• 分子式: C15H20F2N2O2
• 平均质量: 298.3283064
• 单一同位素质量: 298.14928433
• SMILES: c1(CN2C(C(=O)NC)CCCC2)c(c(ccc1OC)F)F
• Canonical SMILES: CNC(=O)C1CCCCN1Cc1c(OC)ccc(c1F)F
• InChI: InChI=1S/C15H20F2N2O2/c1-18-15(20)12-5-3-4-8-19(12)9-10-13(21-2)7-6-11(16)14(10)17/h6-7,12H,3-5,8-9H2,1-2H3,(H,18,20)
• InChIKey: ACQJHFORRRWLIG-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 1-[(2,3-difluoro-6-methoxyphenyl)methyl]-N-methylpiperidine-2-carboxamide
• IUPAC传统名: 1-[(2,3-difluoro-6-methoxyphenyl)methyl]-N-methylpiperidine-2-carboxamide
• 别名: 1-(2,3-difluoro-6-methoxybenzyl)-N-methylpiperidine-2-carboxamide

理论计算性质

JChem

• Acid pKa: 14.008497
• 质子受体: 3
• 质子供体: 1
• LogD (pH = 5.5): 1.5744604
• LogD (pH = 7.4): 1.9904249
• Log P: 1.9994143
• 摩尔折射率: 76.1875 cm^3
• 极化性: 28.984241 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: 1.2
• LOG S: -2.4
• 极化表面积: 41.57 Å^2
• 可自由旋转的化学键: 4