2,6-difluoro-4-methoxy-N-methyl-N-[(1-methylpiperidin-2-yl)methyl]benzamide

• ChemBase编号: 646827
• 分子式: C16H22F2N2O2
• 平均质量: 312.3548864
• 单一同位素质量: 312.16493439
• SMILES: c1(C(=O)N(CC2N(C)CCCC2)C)c(cc(cc1F)OC)F
• Canonical SMILES: COc1cc(F)c(c(c1)F)C(=O)N(CC1CCCCN1C)C
• InChI: InChI=1S/C16H22F2N2O2/c1-19-7-5-4-6-11(19)10-20(2)16(21)15-13(17)8-12(22-3)9-14(15)18/h8-9,11H,4-7,10H2,1-3H3
• InChIKey: HMMGZEJFKVEBQJ-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 2,6-difluoro-4-methoxy-N-methyl-N-[(1-methylpiperidin-2-yl)methyl]benzamide
• IUPAC传统名: 2,6-difluoro-4-methoxy-N-methyl-N-[(1-methylpiperidin-2-yl)methyl]benzamide
• 别名: 2,6-difluoro-4-methoxy-N-methyl-N-[(1-methyl-2-piperidinyl)methyl]benzamide

理论计算性质

JChem

• 质子受体: 3
• 质子供体: 0
• LogD (pH = 5.5): -0.22409841
• LogD (pH = 7.4): 1.5474519
• Log P: 2.3277485
• 摩尔折射率: 81.6571 cm^3
• 极化性: 30.611845 Å^3
• 极化表面积: 32.78 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: 0
• Log P: 2.87
• LOG S: -1.8
• 极化表面积: 32.78 Å^2
• 可自由旋转的化学键: 3