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

• ChemBase ID: 770497
• Molecular Formular: C18H27N3O3
• Molecular Mass: 333.42528
• Monoisotopic Mass: 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

NAMES AND DATABASE IDS

Names

• IUPAC name: ethyl 2-({3-[(3,4-dimethylphenyl)amino]piperidine-1-carbonyl}amino)acetate
• IUPAC Traditional name: ethyl 2-{3-[(3,4-dimethylphenyl)amino]piperidine-1-carbonylamino}acetate
• Synonyms: ethyl N-({3-[(3,4-dimethylphenyl)amino]-1-piperidinyl}carbonyl)glycinate

CALCULATED PROPERTIES

JChem

• Acid pKa: 15.015441
• H Acceptors: 3
• H Donor: 2
• LogD (pH = 5.5): 1.9595802
• LogD (pH = 7.4): 2.053447
• Log P: 2.054786
• Molar Refractivity: 95.0114 cm^3
• Polarizability: 35.805256 Å^3
• Polar Surface Area: 70.67 Å^2
• Rotatable Bonds: 6
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 3
• H Donor: 2
• Log P: 3.7
• LOG S: -5.68
• Polar Surface Area: 70.67 Å^2
• Rotatable Bonds: 4