methyl(1,2-oxazol-3-ylmethyl)[(3-{[1-(2,3,4-trimethoxybenzoyl)piperidin-4-yl]oxy}phenyl)methyl]amine

• ChemBase ID: 320665
• Molecular Formular: C27H33N3O6
• Molecular Mass: 495.56742
• Monoisotopic Mass: 495.23693579
• SMILES: c1(C(=O)N2CCC(Oc3cc(CN(Cc4nocc4)C)ccc3)CC2)c(c(c(cc1)OC)OC)OC
• Canonical SMILES: COc1c(ccc(c1OC)OC)C(=O)N1CCC(CC1)Oc1cccc(c1)CN(Cc1nocc1)C
• InChI: InChI=1S/C27H33N3O6/c1-29(18-20-12-15-35-28-20)17-19-6-5-7-22(16-19)36-21-10-13-30(14-11-21)27(31)23-8-9-24(32-2)26(34-4)25(23)33-3/h5-9,12,15-16,21H,10-11,13-14,17-18H2,1-4H3
• InChIKey: RROJIWFQUMSJPL-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: methyl(1,2-oxazol-3-ylmethyl)[(3-{[1-(2,3,4-trimethoxybenzoyl)piperidin-4-yl]oxy}phenyl)methyl]amine
• IUPAC Traditional name: methyl(1,2-oxazol-3-ylmethyl)[(3-{[1-(2,3,4-trimethoxybenzoyl)piperidin-4-yl]oxy}phenyl)methyl]amine
• Synonyms: (3-isoxazolylmethyl)methyl(3-{[1-(2,3,4-trimethoxybenzoyl)-4-piperidinyl]oxy}benzyl)amine

CALCULATED PROPERTIES

JChem

• H Acceptors: 7
• H Donor: 0
• LogD (pH = 5.5): 1.4226121
• LogD (pH = 7.4): 2.4972217
• Log P: 2.5623229
• Molar Refractivity: 136.3787 cm^3
• Polarizability: 52.11644 Å^3
• Polar Surface Area: 86.5 Å^2
• Rotatable Bonds: 10
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 8
• H Donor: 0
• Log P: 1.21
• LOG S: -3.08
• Polar Surface Area: 86.5 Å^2
• Rotatable Bonds: 7