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

• ChemBase ID: 500923
• Molecular Formular: C26H34N2O3
• Molecular Mass: 422.55976
• Monoisotopic Mass: 422.25694296
• SMILES: C(=O)(NCC1CCOCC1)c1ccc(OC2CCN(CC2)CCc2ccccc2)cc1
• Canonical SMILES: O=C(c1ccc(cc1)OC1CCN(CC1)CCc1ccccc1)NCC1CCOCC1
• InChI: InChI=1S/C26H34N2O3/c29-26(27-20-22-13-18-30-19-14-22)23-6-8-24(9-7-23)31-25-11-16-28(17-12-25)15-10-21-4-2-1-3-5-21/h1-9,22,25H,10-20H2,(H,27,29)
• InChIKey: RHCYGMBEGRGNRX-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

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

CALCULATED PROPERTIES

JChem

• Acid pKa: 15.06048
• H Acceptors: 4
• H Donor: 1
• LogD (pH = 5.5): 0.23753116
• LogD (pH = 7.4): 1.8971695
• Log P: 3.3516183
• Molar Refractivity: 124.6085 cm^3
• Polarizability: 48.05819 Å^3
• Polar Surface Area: 50.8 Å^2
• Rotatable Bonds: 8
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 4
• H Donor: 1
• Log P: 3.3
• LOG S: -5.23
• Polar Surface Area: 50.8 Å^2
• Rotatable Bonds: 8