N-{[4-(4,4-difluoropiperidine-1-carbonyl)phenyl]methyl}-4-methylaniline

• ChemBase编号: 444207
• 分子式: C20H22F2N2O
• 平均质量: 344.3982864
• 单一同位素质量: 344.17001977
• SMILES: C(=O)(N1CCC(CC1)(F)F)c1ccc(CNc2ccc(cc2)C)cc1
• Canonical SMILES: O=C(c1ccc(cc1)CNc1ccc(cc1)C)N1CCC(CC1)(F)F
• InChI: InChI=1S/C20H22F2N2O/c1-15-2-8-18(9-3-15)23-14-16-4-6-17(7-5-16)19(25)24-12-10-20(21,22)11-13-24/h2-9,23H,10-14H2,1H3
• InChIKey: OAOLNVMCTZLTEV-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N-{[4-(4,4-difluoropiperidine-1-carbonyl)phenyl]methyl}-4-methylaniline
• IUPAC传统名: N-{[4-(4,4-difluoropiperidine-1-carbonyl)phenyl]methyl}-4-methylaniline
• 别名: N-{4-[(4,4-difluoropiperidin-1-yl)carbonyl]benzyl}-4-methylaniline

理论计算性质

JChem

• 质子受体: 2
• 质子供体: 1
• LogD (pH = 5.5): 4.021848
• LogD (pH = 7.4): 4.0512466
• Log P: 4.051635
• 摩尔折射率: 96.38 cm^3
• 极化性: 35.372017 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: 2.63
• LOG S: -3.96
• 极化表面积: 32.34 Å^2
• 可自由旋转的化学键: 4