1-{3-[(3,4-dimethylphenyl)amino]piperidin-1-yl}-4-methylpentane-1,2-dione

• ChemBase编号: 705169
• 分子式: C19H28N2O2
• 平均质量: 316.43782
• 单一同位素质量: 316.21507815
• SMILES: N1(C(=O)C(=O)CC(C)C)CC(Nc2cc(c(cc2)C)C)CCC1
• Canonical SMILES: CC(CC(=O)C(=O)N1CCCC(C1)Nc1ccc(c(c1)C)C)C
• InChI: InChI=1S/C19H28N2O2/c1-13(2)10-18(22)19(23)21-9-5-6-17(12-21)20-16-8-7-14(3)15(4)11-16/h7-8,11,13,17,20H,5-6,9-10,12H2,1-4H3
• InChIKey: VECNJSFURDRKOL-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 1-{3-[(3,4-dimethylphenyl)amino]piperidin-1-yl}-4-methylpentane-1,2-dione
• IUPAC传统名: 1-{3-[(3,4-dimethylphenyl)amino]piperidin-1-yl}-4-methylpentane-1,2-dione
• 别名: 1-{3-[(3,4-dimethylphenyl)amino]-1-piperidinyl}-4-methyl-1-oxo-2-pentanone

理论计算性质

JChem

• 质子受体: 3
• 质子供体: 1
• LogD (pH = 5.5): 3.793704
• LogD (pH = 7.4): 3.903713
• Log P: 3.9053135
• 摩尔折射率: 94.9582 cm^3
• 极化性: 35.805515 Å^3
• 极化表面积: 49.41 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: 2
• 质子供体: 1
• Log P: 3.99
• LOG S: -4.58
• 极化表面积: 49.41 Å^2
• 可自由旋转的化学键: 4