ethyl 2-({3-[(3,4-dimethylphenyl)amino]piperidine-1-carbonyl}amino)acetate

• ChemBase编号: 770497
• 分子式: C18H27N3O3
• 平均质量: 333.42528
• 单一同位素质量: 333.20524174
• SMILES: C(=O)(N1CC(Nc2cc(c(cc2)C)C)CCC1)NCC(=O)OCC
• Canonical SMILES: CCOC(=O)CNC(=O)N1CCCC(C1)Nc1ccc(c(c1)C)C
• InChI: InChI=1S/C18H27N3O3/c1-4-24-17(22)11-19-18(23)21-9-5-6-16(12-21)20-15-8-7-13(2)14(3)10-15/h7-8,10,16,20H,4-6,9,11-12H2,1-3H3,(H,19,23)
• InChIKey: ASAOQHABSSMBJB-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: ethyl 2-({3-[(3,4-dimethylphenyl)amino]piperidine-1-carbonyl}amino)acetate
• IUPAC传统名: ethyl 2-{3-[(3,4-dimethylphenyl)amino]piperidine-1-carbonylamino}acetate
• 别名: ethyl N-({3-[(3,4-dimethylphenyl)amino]-1-piperidinyl}carbonyl)glycinate

理论计算性质

JChem

• Acid pKa: 15.015441
• 质子受体: 3
• 质子供体: 2
• LogD (pH = 5.5): 1.9595802
• LogD (pH = 7.4): 2.053447
• Log P: 2.054786
• 摩尔折射率: 95.0114 cm^3
• 极化性: 35.805256 Å^3
• 极化表面积: 70.67 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: 2
• Log P: 3.7
• LOG S: -5.68
• 极化表面积: 70.67 Å^2
• 可自由旋转的化学键: 4