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

• ChemBase编号: 397096
• 分子式: C18H26N2O2
• 平均质量: 302.41124
• 单一同位素质量: 302.19942808
• SMILES: N1(C(=O)CCC(=O)C)CC(Nc2cc(c(cc2)C)C)CCC1
• Canonical SMILES: CC(=O)CCC(=O)N1CCCC(C1)Nc1ccc(c(c1)C)C
• InChI: InChI=1S/C18H26N2O2/c1-13-6-8-16(11-14(13)2)19-17-5-4-10-20(12-17)18(22)9-7-15(3)21/h6,8,11,17,19H,4-5,7,9-10,12H2,1-3H3
• InChIKey: QDRCEBRZNJALFD-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 1-{3-[(3,4-dimethylphenyl)amino]piperidin-1-yl}pentane-1,4-dione
• IUPAC传统名: 1-{3-[(3,4-dimethylphenyl)amino]piperidin-1-yl}pentane-1,4-dione
• 别名: 5-{3-[(3,4-dimethylphenyl)amino]-1-piperidinyl}-5-oxo-2-pentanone

理论计算性质

JChem

• Acid pKa: 18.647642
• 质子受体: 3
• 质子供体: 1
• LogD (pH = 5.5): 2.223144
• LogD (pH = 7.4): 2.3367975
• Log P: 2.3384583
• 摩尔折射率: 90.2801 cm^3
• 极化性: 33.963406 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: 2.82
• LOG S: -3.94
• 极化表面积: 49.41 Å^2
• 可自由旋转的化学键: 5