3-(difluoromethoxy)-N-methyl-N-[(1-methylpiperidin-2-yl)methyl]benzamide

• ChemBase编号: 516422
• 分子式: C16H22F2N2O2
• 平均质量: 312.3548864
• 单一同位素质量: 312.16493439
• SMILES: C(=O)(N(CC1N(C)CCCC1)C)c1cc(OC(F)F)ccc1
• Canonical SMILES: FC(Oc1cccc(c1)C(=O)N(CC1CCCCN1C)C)F
• InChI: InChI=1S/C16H22F2N2O2/c1-19-9-4-3-7-13(19)11-20(2)15(21)12-6-5-8-14(10-12)22-16(17)18/h5-6,8,10,13,16H,3-4,7,9,11H2,1-2H3
• InChIKey: CQTIMEWBRHGJDC-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 3-(difluoromethoxy)-N-methyl-N-[(1-methylpiperidin-2-yl)methyl]benzamide
• IUPAC传统名: 3-(difluoromethoxy)-N-methyl-N-[(1-methylpiperidin-2-yl)methyl]benzamide
• 别名: 3-(difluoromethoxy)-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): 0.18902524
• LogD (pH = 7.4): 1.9554014
• Log P: 2.9691029
• 摩尔折射率: 81.2332 cm^3
• 极化性: 30.673748 Å^3
• 极化表面积: 32.78 Å^2
• 可自由旋转的化学键: 5
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 3
• 质子供体: 0
• Log P: 3.1
• LOG S: -1.72
• 极化表面积: 32.78 Å^2
• 可自由旋转的化学键: 4