N-(3,4-difluorophenyl)-1-(4-ethenylbenzoyl)piperidin-3-amine

• ChemBase编号: 652204
• 分子式: C20H20F2N2O
• 平均质量: 342.3824064
• 单一同位素质量: 342.15436971
• SMILES: N1(C(=O)c2ccc(C=C)cc2)CC(Nc2cc(c(cc2)F)F)CCC1
• Canonical SMILES: C=Cc1ccc(cc1)C(=O)N1CCCC(C1)Nc1ccc(c(c1)F)F
• InChI: InChI=1S/C20H20F2N2O/c1-2-14-5-7-15(8-6-14)20(25)24-11-3-4-17(13-24)23-16-9-10-18(21)19(22)12-16/h2,5-10,12,17,23H,1,3-4,11,13H2
• InChIKey: XMBPCEVZVPCZMR-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N-(3,4-difluorophenyl)-1-(4-ethenylbenzoyl)piperidin-3-amine
• IUPAC传统名: N-(3,4-difluorophenyl)-1-(4-ethenylbenzoyl)piperidin-3-amine
• 别名: N-(3,4-difluorophenyl)-1-(4-vinylbenzoyl)-3-piperidinamine

理论计算性质

JChem

• 质子受体: 2
• 质子供体: 1
• LogD (pH = 5.5): 4.0207586
• LogD (pH = 7.4): 4.033246
• Log P: 4.0334077
• 摩尔折射率: 96.5429 cm^3
• 极化性: 35.21001 Å^3
• 极化表面积: 32.34 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: 1
• 质子供体: 1
• Log P: 4.35
• LOG S: -5.67
• 极化表面积: 32.34 Å^2
• 可自由旋转的化学键: 4