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

• ChemBase ID: 513211
• Molecular Formular: C21H29N3O4
• Molecular Mass: 387.47266
• Monoisotopic Mass: 387.21580642
• SMILES: C(=O)(N1CC(C(=O)N2CCCC2)CCC1)Nc1ccc(CC(=O)OCC)cc1
• Canonical SMILES: CCOC(=O)Cc1ccc(cc1)NC(=O)N1CCCC(C1)C(=O)N1CCCC1
• InChI: InChI=1S/C21H29N3O4/c1-2-28-19(25)14-16-7-9-18(10-8-16)22-21(27)24-13-5-6-17(15-24)20(26)23-11-3-4-12-23/h7-10,17H,2-6,11-15H2,1H3,(H,22,27)
• InChIKey: QGRKTYFZBQLVJM-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: ethyl 2-(4-{[3-(pyrrolidine-1-carbonyl)piperidine-1-carbonyl]amino}phenyl)acetate
• IUPAC Traditional name: ethyl 2-{4-[3-(pyrrolidine-1-carbonyl)piperidine-1-carbonylamino]phenyl}acetate
• Synonyms: ethyl [4-({[3-(pyrrolidin-1-ylcarbonyl)piperidin-1-yl]carbonyl}amino)phenyl]acetate

CALCULATED PROPERTIES

JChem

• Acid pKa: 13.404826
• H Acceptors: 3
• H Donor: 1
• LogD (pH = 5.5): 1.7404379
• LogD (pH = 7.4): 1.7404377
• Log P: 1.7404382
• Molar Refractivity: 107.6009 cm^3
• Polarizability: 40.82273 Å^3
• Polar Surface Area: 78.95 Å^2
• Rotatable Bonds: 6
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 4
• H Donor: 1
• Log P: 1.67
• LOG S: -3.45
• Polar Surface Area: 78.95 Å^2
• Rotatable Bonds: 6