methyl 4-methyl-3-({[(3R,4R)-4-(piperidin-1-yl)oxolan-3-yl]carbamoyl}amino)benzoate

• ChemBase ID: 388865
• Molecular Formular: C19H27N3O4
• Molecular Mass: 361.43538
• Monoisotopic Mass: 361.20015636
• SMILES: C(=O)(N[C@@H]1[C@@H](N2CCCCC2)COC1)Nc1cc(C(=O)OC)ccc1C
• Canonical SMILES: COC(=O)c1ccc(c(c1)NC(=O)N[C@H]1COC[C@@H]1N1CCCCC1)C
• InChI: InChI=1S/C19H27N3O4/c1-13-6-7-14(18(23)25-2)10-15(13)20-19(24)21-16-11-26-12-17(16)22-8-4-3-5-9-22/h6-7,10,16-17H,3-5,8-9,11-12H2,1-2H3,(H2,20,21,24)/t16-,17-/m0/s1
• InChIKey: GKTYGXOZGINBOM-IRXDYDNUSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: methyl 4-methyl-3-({[(3R,4R)-4-(piperidin-1-yl)oxolan-3-yl]carbamoyl}amino)benzoate
• IUPAC Traditional name: methyl 4-methyl-3-({[(3R,4R)-4-(piperidin-1-yl)oxolan-3-yl]carbamoyl}amino)benzoate
• Synonyms: methyl 4-methyl-3-[({[(3R*,4R*)-4-piperidin-1-yltetrahydrofuran-3-yl]amino}carbonyl)amino]benzoate

CALCULATED PROPERTIES

JChem

• Acid pKa: 13.279262
• H Acceptors: 4
• H Donor: 2
• LogD (pH = 5.5): 0.054333646
• LogD (pH = 7.4): 1.7974739
• Log P: 2.3880293
• Molar Refractivity: 100.1369 cm^3
• Polarizability: 38.04627 Å^3
• Polar Surface Area: 79.9 Å^2
• Rotatable Bonds: 5
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 5
• H Donor: 2
• Log P: 3.7
• LOG S: -5.0
• Polar Surface Area: 79.9 Å^2
• Rotatable Bonds: 5