3-(3-hydroxy-3-methylbutyl)-N-[1-(oxolan-2-ylmethyl)piperidin-4-yl]benzamide

• ChemBase ID: 536408
• Molecular Formular: C22H34N2O3
• Molecular Mass: 374.51696
• Monoisotopic Mass: 374.25694296
• SMILES: C(=O)(NC1CCN(CC2OCCC2)CC1)c1cc(CCC(O)(C)C)ccc1
• Canonical SMILES: O=C(c1cccc(c1)CCC(O)(C)C)NC1CCN(CC1)CC1CCCO1
• InChI: InChI=1S/C22H34N2O3/c1-22(2,26)11-8-17-5-3-6-18(15-17)21(25)23-19-9-12-24(13-10-19)16-20-7-4-14-27-20/h3,5-6,15,19-20,26H,4,7-14,16H2,1-2H3,(H,23,25)
• InChIKey: YCNRYXJOLOUZQQ-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 3-(3-hydroxy-3-methylbutyl)-N-[1-(oxolan-2-ylmethyl)piperidin-4-yl]benzamide
• IUPAC Traditional name: 3-(3-hydroxy-3-methylbutyl)-N-[1-(oxolan-2-ylmethyl)piperidin-4-yl]benzamide
• Synonyms: 3-(3-hydroxy-3-methylbutyl)-N-[1-(tetrahydro-2-furanylmethyl)-4-piperidinyl]benzamide

CALCULATED PROPERTIES

JChem

• Acid pKa: 14.946585
• H Acceptors: 4
• H Donor: 2
• LogD (pH = 5.5): -0.7685997
• LogD (pH = 7.4): 0.97099024
• Log P: 2.1559892
• Molar Refractivity: 108.9678 cm^3
• Polarizability: 42.085022 Å^3
• Polar Surface Area: 61.8 Å^2
• Rotatable Bonds: 7
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 4
• H Donor: 2
• Log P: 1.34
• LOG S: -3.08
• Polar Surface Area: 61.8 Å^2
• Rotatable Bonds: 7