3-[(1-cyclopropanecarbonylpiperidin-4-yl)oxy]-N-(oxan-4-ylmethyl)benzamide

• ChemBase ID: 863542
• Molecular Formular: C22H30N2O4
• Molecular Mass: 386.4846
• Monoisotopic Mass: 386.22055745
• SMILES: C(=O)(N1CCC(Oc2cc(C(=O)NCC3CCOCC3)ccc2)CC1)C1CC1
• Canonical SMILES: O=C(N1CCC(CC1)Oc1cccc(c1)C(=O)NCC1CCOCC1)C1CC1
• InChI: InChI=1S/C22H30N2O4/c25-21(23-15-16-8-12-27-13-9-16)18-2-1-3-20(14-18)28-19-6-10-24(11-7-19)22(26)17-4-5-17/h1-3,14,16-17,19H,4-13,15H2,(H,23,25)
• InChIKey: DZSYRSMSJRWLFZ-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 3-[(1-cyclopropanecarbonylpiperidin-4-yl)oxy]-N-(oxan-4-ylmethyl)benzamide
• IUPAC Traditional name: 3-[(1-cyclopropanecarbonylpiperidin-4-yl)oxy]-N-(oxan-4-ylmethyl)benzamide
• Synonyms: 3-{[1-(cyclopropylcarbonyl)-4-piperidinyl]oxy}-N-(tetrahydro-2H-pyran-4-ylmethyl)benzamide

CALCULATED PROPERTIES

JChem

• Acid pKa: 14.597946
• H Acceptors: 4
• H Donor: 1
• LogD (pH = 5.5): 1.345174
• LogD (pH = 7.4): 1.3451744
• Log P: 1.3451744
• Molar Refractivity: 106.9113 cm^3
• Polarizability: 41.19173 Å^3
• Polar Surface Area: 67.87 Å^2
• Rotatable Bonds: 6
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 4
• H Donor: 1
• Log P: 0.33
• LOG S: -4.24
• Polar Surface Area: 67.87 Å^2
• Rotatable Bonds: 6