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

• ChemBase编号: 781666
• 分子式: C19H28N2O4
• 平均质量: 348.43662
• 单一同位素质量: 348.20490739
• SMILES: N1(C(=O)C(=O)CC(C)C)CC(Nc2cc(c(cc2)OC)OC)CCC1
• Canonical SMILES: COc1cc(ccc1OC)NC1CCCN(C1)C(=O)C(=O)CC(C)C
• InChI: InChI=1S/C19H28N2O4/c1-13(2)10-16(22)19(23)21-9-5-6-15(12-21)20-14-7-8-17(24-3)18(11-14)25-4/h7-8,11,13,15,20H,5-6,9-10,12H2,1-4H3
• InChIKey: DOUCZDBLHPCVKJ-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• 质子受体: 5
• 质子供体: 1
• LogD (pH = 5.5): 2.4249325
• LogD (pH = 7.4): 2.5610824
• Log P: 2.563128
• 摩尔折射率: 97.8022 cm^3
• 极化性: 37.328133 Å^3
• 极化表面积: 67.87 Å^2
• 可自由旋转的化学键: 7
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 4
• 质子供体: 1
• Log P: 1.14
• LOG S: -2.71
• 极化表面积: 67.87 Å^2
• 可自由旋转的化学键: 7