N-methyl-N-(oxan-2-ylmethyl)-4-{[1-(2-phenylethyl)piperidin-4-yl]oxy}benzamide

• ChemBase ID: 440182
• Molecular Formular: C27H36N2O3
• Molecular Mass: 436.58634
• Monoisotopic Mass: 436.27259302
• SMILES: C(=O)(N(CC1OCCCC1)C)c1ccc(OC2CCN(CC2)CCc2ccccc2)cc1
• Canonical SMILES: CN(C(=O)c1ccc(cc1)OC1CCN(CC1)CCc1ccccc1)CC1CCCCO1
• InChI: InChI=1S/C27H36N2O3/c1-28(21-26-9-5-6-20-31-26)27(30)23-10-12-24(13-11-23)32-25-15-18-29(19-16-25)17-14-22-7-3-2-4-8-22/h2-4,7-8,10-13,25-26H,5-6,9,14-21H2,1H3
• InChIKey: IOAYDVDREFLQSZ-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: N-methyl-N-(oxan-2-ylmethyl)-4-{[1-(2-phenylethyl)piperidin-4-yl]oxy}benzamide
• IUPAC Traditional name: N-methyl-N-(oxan-2-ylmethyl)-4-{[1-(2-phenylethyl)piperidin-4-yl]oxy}benzamide
• Synonyms: N-methyl-4-{[1-(2-phenylethyl)-4-piperidinyl]oxy}-N-(tetrahydro-2H-pyran-2-ylmethyl)benzamide

CALCULATED PROPERTIES

JChem

• Polarizability: 49.901474 Å^3
• Polar Surface Area: 42.01 Å^2
• Rotatable Bonds: 8
• Lipinski's Rule of Five: true
• H Acceptors: 4
• H Donor: 0
• LogD (pH = 5.5): 0.9029868
• LogD (pH = 7.4): 2.5628788
• Log P: 4.016665
• Molar Refractivity: 129.0674 cm^3

供应商提供(Chembridge)

• Polar Surface Area: 42.01 Å^2
• Rotatable Bonds: 8
• H Acceptors: 4
• H Donor: 0
• Log P: 4.11
• LOG S: -5.05