methyl 4-{3-[(3,4-dimethylphenyl)amino]piperidin-1-yl}-4-oxobutanoate

• ChemBase编号: 757106
• 分子式: C18H26N2O3
• 平均质量: 318.41064
• 单一同位素质量: 318.1943427
• SMILES: N1(C(=O)CCC(=O)OC)CC(Nc2cc(c(cc2)C)C)CCC1
• Canonical SMILES: COC(=O)CCC(=O)N1CCCC(C1)Nc1ccc(c(c1)C)C
• InChI: InChI=1S/C18H26N2O3/c1-13-6-7-15(11-14(13)2)19-16-5-4-10-20(12-16)17(21)8-9-18(22)23-3/h6-7,11,16,19H,4-5,8-10,12H2,1-3H3
• InChIKey: UDQOPEJYCKRUNW-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• 质子受体: 3
• 质子供体: 1
• LogD (pH = 5.5): 2.0519378
• LogD (pH = 7.4): 2.1532683
• Log P: 2.154727
• 摩尔折射率: 91.4981 cm^3
• 极化性: 34.661385 Å^3
• 极化表面积: 58.64 Å^2
• 可自由旋转的化学键: 6
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 3
• 质子供体: 1
• Log P: 3.11
• LOG S: -4.33
• 极化表面积: 58.64 Å^2
• 可自由旋转的化学键: 5