methyl 4-methoxy-3-{[4-(pyrrolidine-1-carbonyl)piperidine-1-carbonyl]amino}benzoate

• ChemBase ID: 333522
• Molecular Formular: C20H27N3O5
• Molecular Mass: 389.44548
• Monoisotopic Mass: 389.19507098
• SMILES: C(=O)(N1CCC(C(=O)N2CCCC2)CC1)Nc1cc(C(=O)OC)ccc1OC
• Canonical SMILES: COc1ccc(cc1NC(=O)N1CCC(CC1)C(=O)N1CCCC1)C(=O)OC
• InChI: InChI=1S/C20H27N3O5/c1-27-17-6-5-15(19(25)28-2)13-16(17)21-20(26)23-11-7-14(8-12-23)18(24)22-9-3-4-10-22/h5-6,13-14H,3-4,7-12H2,1-2H3,(H,21,26)
• InChIKey: ZLXQRXTWOIOPRA-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: methyl 4-methoxy-3-{[4-(pyrrolidine-1-carbonyl)piperidine-1-carbonyl]amino}benzoate
• IUPAC Traditional name: methyl 4-methoxy-3-[4-(pyrrolidine-1-carbonyl)piperidine-1-carbonylamino]benzoate
• Synonyms: methyl 4-methoxy-3-({[4-(pyrrolidin-1-ylcarbonyl)piperidin-1-yl]carbonyl}amino)benzoate

CALCULATED PROPERTIES

JChem

• Lipinski's Rule of Five: true
• Acid pKa: 11.678569
• H Acceptors: 4
• H Donor: 1
• LogD (pH = 5.5): 1.2898854
• LogD (pH = 7.4): 1.2898644
• Log P: 1.2898861
• Molar Refractivity: 105.4181 cm^3
• Polarizability: 39.670753 Å^3
• Polar Surface Area: 88.18 Å^2
• Rotatable Bonds: 5

供应商提供(Chembridge)

• H Acceptors: 5
• H Donor: 1
• Log P: 1.73
• LOG S: -3.52
• Polar Surface Area: 88.18 Å^2
• Rotatable Bonds: 5