N-(oxolan-2-ylmethyl)-4-{[1-(2-phenylethyl)piperidin-4-yl]oxy}-N-propylbenzamide

• ChemBase ID: 470409
• Molecular Formular: C28H38N2O3
• Molecular Mass: 450.61292
• Monoisotopic Mass: 450.28824309
• SMILES: C(=O)(N(CC1OCCC1)CCC)c1ccc(OC2CCN(CC2)CCc2ccccc2)cc1
• Canonical SMILES: CCCN(C(=O)c1ccc(cc1)OC1CCN(CC1)CCc1ccccc1)CC1CCCO1
• InChI: InChI=1S/C28H38N2O3/c1-2-17-30(22-27-9-6-21-32-27)28(31)24-10-12-25(13-11-24)33-26-15-19-29(20-16-26)18-14-23-7-4-3-5-8-23/h3-5,7-8,10-13,26-27H,2,6,9,14-22H2,1H3
• InChIKey: FDCGDZDAGRZLNS-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: N-(oxolan-2-ylmethyl)-4-{[1-(2-phenylethyl)piperidin-4-yl]oxy}-N-propylbenzamide
• IUPAC Traditional name: N-(oxolan-2-ylmethyl)-4-{[1-(2-phenylethyl)piperidin-4-yl]oxy}-N-propylbenzamide
• Synonyms: 4-{[1-(2-phenylethyl)-4-piperidinyl]oxy}-N-propyl-N-(tetrahydro-2-furanylmethyl)benzamide

CALCULATED PROPERTIES

JChem

• H Acceptors: 4
• H Donor: 0
• LogD (pH = 5.5): 1.3378129
• LogD (pH = 7.4): 2.9977448
• Log P: 4.451427
• Molar Refractivity: 133.739 cm^3
• Polarizability: 51.74518 Å^3
• Polar Surface Area: 42.01 Å^2
• Rotatable Bonds: 10
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 4
• H Donor: 0
• Log P: 4.74
• LOG S: -5.21
• Polar Surface Area: 42.01 Å^2
• Rotatable Bonds: 8