[(4-methoxy-3-{[1-(4-methylbenzoyl)piperidin-4-yl]oxy}phenyl)methyl](methyl)(propan-2-yl)amine

• ChemBase ID: 644098
• Molecular Formular: C25H34N2O3
• Molecular Mass: 410.54906
• Monoisotopic Mass: 410.25694296
• SMILES: C(=O)(N1CCC(Oc2c(ccc(c2)CN(C(C)C)C)OC)CC1)c1ccc(cc1)C
• Canonical SMILES: COc1ccc(cc1OC1CCN(CC1)C(=O)c1ccc(cc1)C)CN(C(C)C)C
• InChI: InChI=1S/C25H34N2O3/c1-18(2)26(4)17-20-8-11-23(29-5)24(16-20)30-22-12-14-27(15-13-22)25(28)21-9-6-19(3)7-10-21/h6-11,16,18,22H,12-15,17H2,1-5H3
• InChIKey: ONSQVSIZHZECJQ-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: [(4-methoxy-3-{[1-(4-methylbenzoyl)piperidin-4-yl]oxy}phenyl)methyl](methyl)(propan-2-yl)amine
• IUPAC Traditional name: isopropyl[(4-methoxy-3-{[1-(4-methylbenzoyl)piperidin-4-yl]oxy}phenyl)methyl]methylamine
• Synonyms: N-(4-methoxy-3-{[1-(4-methylbenzoyl)-4-piperidinyl]oxy}benzyl)-N-methyl-2-propanamine

CALCULATED PROPERTIES

JChem

• H Acceptors: 4
• H Donor: 0
• LogD (pH = 5.5): 0.7264916
• LogD (pH = 7.4): 2.2461627
• Log P: 3.9939792
• Molar Refractivity: 122.1285 cm^3
• Polarizability: 46.928318 Å^3
• Polar Surface Area: 42.01 Å^2
• Rotatable Bonds: 7
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 4
• H Donor: 0
• Log P: 3.44
• LOG S: -4.16
• Polar Surface Area: 42.01 Å^2
• Rotatable Bonds: 5