N-(2-{1-[(3,4-dimethylphenyl)methyl]piperidin-3-yl}ethyl)-2,2-difluoroacetamide

• ChemBase编号: 714553
• 分子式: C18H26F2N2O
• 平均质量: 324.4086464
• 单一同位素质量: 324.2013199
• SMILES: N1(Cc2cc(c(cc2)C)C)CC(CCNC(=O)C(F)F)CCC1
• Canonical SMILES: O=C(C(F)F)NCCC1CCCN(C1)Cc1ccc(c(c1)C)C
• InChI: InChI=1S/C18H26F2N2O/c1-13-5-6-16(10-14(13)2)12-22-9-3-4-15(11-22)7-8-21-18(23)17(19)20/h5-6,10,15,17H,3-4,7-9,11-12H2,1-2H3,(H,21,23)
• InChIKey: OYADJXHMBCCKJU-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N-(2-{1-[(3,4-dimethylphenyl)methyl]piperidin-3-yl}ethyl)-2,2-difluoroacetamide
• IUPAC传统名: N-(2-{1-[(3,4-dimethylphenyl)methyl]piperidin-3-yl}ethyl)-2,2-difluoroacetamide
• 别名: N-{2-[1-(3,4-dimethylbenzyl)piperidin-3-yl]ethyl}-2,2-difluoroacetamide

理论计算性质

JChem

• Acid pKa: 10.336371
• 质子受体: 2
• 质子供体: 1
• LogD (pH = 5.5): -0.06661111
• LogD (pH = 7.4): 1.2910035
• Log P: 2.9829257
• 摩尔折射率: 89.0665 cm^3
• 极化性: 33.677254 Å^3
• 极化表面积: 32.34 Å^2
• 可自由旋转的化学键: 6
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 2
• 质子供体: 1
• Log P: 2.82
• LOG S: -3.97
• 极化表面积: 32.34 Å^2
• 可自由旋转的化学键: 5