methyl 4-[(4-{3-[(2-methoxyethyl)carbamoyl]phenoxy}piperidin-1-yl)methyl]benzoate

• ChemBase ID: 673004
• Molecular Formular: C24H30N2O5
• Molecular Mass: 426.5054
• Monoisotopic Mass: 426.21547207
• SMILES: C(=O)(c1cc(OC2CCN(Cc3ccc(C(=O)OC)cc3)CC2)ccc1)NCCOC
• Canonical SMILES: COCCNC(=O)c1cccc(c1)OC1CCN(CC1)Cc1ccc(cc1)C(=O)OC
• InChI: InChI=1S/C24H30N2O5/c1-29-15-12-25-23(27)20-4-3-5-22(16-20)31-21-10-13-26(14-11-21)17-18-6-8-19(9-7-18)24(28)30-2/h3-9,16,21H,10-15,17H2,1-2H3,(H,25,27)
• InChIKey: GFRPVRYDJJVEAP-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: methyl 4-[(4-{3-[(2-methoxyethyl)carbamoyl]phenoxy}piperidin-1-yl)methyl]benzoate
• IUPAC Traditional name: methyl 4-[(4-{3-[(2-methoxyethyl)carbamoyl]phenoxy}piperidin-1-yl)methyl]benzoate
• Synonyms: methyl 4-{[4-(3-{[(2-methoxyethyl)amino]carbonyl}phenoxy)-1-piperidinyl]methyl}benzoate

CALCULATED PROPERTIES

JChem

• Acid pKa: 14.56998
• H Acceptors: 5
• H Donor: 1
• LogD (pH = 5.5): 0.08365268
• LogD (pH = 7.4): 1.8524792
• Log P: 2.5976715
• Molar Refractivity: 119.6288 cm^3
• Polarizability: 45.916256 Å^3
• Polar Surface Area: 77.1 Å^2
• Rotatable Bonds: 10
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 6
• H Donor: 1
• Log P: 2.94
• LOG S: -4.57
• Polar Surface Area: 77.1 Å^2
• Rotatable Bonds: 8