1-(3,4-difluorobenzoyl)-N-(3,4-dimethylphenyl)piperidin-3-amine

• ChemBase编号: 446791
• 分子式: C20H22F2N2O
• 平均质量: 344.3982864
• 单一同位素质量: 344.17001977
• SMILES: N1(C(=O)c2cc(c(cc2)F)F)CC(Nc2cc(c(cc2)C)C)CCC1
• Canonical SMILES: O=C(c1ccc(c(c1)F)F)N1CCCC(C1)Nc1ccc(c(c1)C)C
• InChI: InChI=1S/C20H22F2N2O/c1-13-5-7-16(10-14(13)2)23-17-4-3-9-24(12-17)20(25)15-6-8-18(21)19(22)11-15/h5-8,10-11,17,23H,3-4,9,12H2,1-2H3
• InChIKey: YXSNMOIIPOPFEK-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 1-(3,4-difluorobenzoyl)-N-(3,4-dimethylphenyl)piperidin-3-amine
• IUPAC传统名: 1-(3,4-difluorobenzoyl)-N-(3,4-dimethylphenyl)piperidin-3-amine
• 别名: 1-(3,4-difluorobenzoyl)-N-(3,4-dimethylphenyl)-3-piperidinamine

理论计算性质

JChem

• 质子受体: 2
• 质子供体: 1
• LogD (pH = 5.5): 4.1739726
• LogD (pH = 7.4): 4.321304
• Log P: 4.3235483
• 摩尔折射率: 96.939 cm^3
• 极化性: 35.234837 Å^3
• 极化表面积: 32.34 Å^2
• 可自由旋转的化学键: 3
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 1
• 质子供体: 1
• Log P: 4.27
• LOG S: -5.94
• 极化表面积: 32.34 Å^2
• 可自由旋转的化学键: 3