methyl 3-(cyclobutylmethoxy)-5-[methyl(piperidin-4-yl)carbamoyl]benzoate

• ChemBase ID: 860177
• Molecular Formular: C20H28N2O4
• Molecular Mass: 360.44732
• Monoisotopic Mass: 360.20490739
• SMILES: C(=O)(c1cc(C(=O)OC)cc(c1)OCC1CCC1)N(C1CCNCC1)C
• Canonical SMILES: COC(=O)c1cc(OCC2CCC2)cc(c1)C(=O)N(C1CCNCC1)C
• InChI: InChI=1S/C20H28N2O4/c1-22(17-6-8-21-9-7-17)19(23)15-10-16(20(24)25-2)12-18(11-15)26-13-14-4-3-5-14/h10-12,14,17,21H,3-9,13H2,1-2H3
• InChIKey: HWSYLODIQIWHJT-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: methyl 3-(cyclobutylmethoxy)-5-[methyl(piperidin-4-yl)carbamoyl]benzoate
• IUPAC Traditional name: methyl 3-(cyclobutylmethoxy)-5-[methyl(piperidin-4-yl)carbamoyl]benzoate
• Synonyms: methyl 3-(cyclobutylmethoxy)-5-{[methyl(4-piperidinyl)amino]carbonyl}benzoate

CALCULATED PROPERTIES

JChem

• H Acceptors: 4
• H Donor: 1
• LogD (pH = 5.5): -1.2342169
• LogD (pH = 7.4): -0.5493205
• Log P: 1.9859481
• Molar Refractivity: 100.1177 cm^3
• Polarizability: 38.593513 Å^3
• Polar Surface Area: 67.87 Å^2
• Rotatable Bonds: 7
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 5
• H Donor: 1
• Log P: 2.89
• LOG S: -4.3
• Polar Surface Area: 67.87 Å^2
• Rotatable Bonds: 7