N-(2,2-difluoro-2H-1,3-benzodioxol-5-yl)-4-methyl-1,2,3,6-tetrahydropyridine-1-carboxamide

• ChemBase编号: 588089
• 分子式: C14H14F2N2O3
• 平均质量: 296.2693664
• 单一同位素质量: 296.09724876
• SMILES: C1(Oc2c(O1)ccc(NC(=O)N1CC=C(CC1)C)c2)(F)F
• Canonical SMILES: CC1=CCN(CC1)C(=O)Nc1ccc2c(c1)OC(O2)(F)F
• InChI: InChI=1S/C14H14F2N2O3/c1-9-4-6-18(7-5-9)13(19)17-10-2-3-11-12(8-10)21-14(15,16)20-11/h2-4,8H,5-7H2,1H3,(H,17,19)
• InChIKey: XGMLVBHBAFESGP-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N-(2,2-difluoro-2H-1,3-benzodioxol-5-yl)-4-methyl-1,2,3,6-tetrahydropyridine-1-carboxamide
• IUPAC传统名: N-(2,2-difluoro-1,3-benzodioxol-5-yl)-4-methyl-3,6-dihydro-2H-pyridine-1-carboxamide
• 别名: N-(2,2-difluoro-1,3-benzodioxol-5-yl)-4-methyl-3,6-dihydropyridine-1(2H)-carboxamide

理论计算性质

JChem

• Acid pKa: 13.265092
• 质子受体: 3
• 质子供体: 1
• LogD (pH = 5.5): 3.2284539
• LogD (pH = 7.4): 3.2284534
• Log P: 3.2284539
• 摩尔折射率: 70.6145 cm^3
• 极化性: 26.641169 Å^3
• 极化表面积: 50.8 Å^2
• 可自由旋转的化学键: 1
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 3
• 质子供体: 1
• Log P: 3.81
• LOG S: -4.62
• 极化表面积: 50.8 Å^2
• 可自由旋转的化学键: 1