N-(2,3-dihydro-1,4-benzodioxin-2-ylmethyl)-4-(4-methylphenoxy)piperidine-4-carboxamide

• ChemBase ID: 751767
• Molecular Formular: C22H26N2O4
• Molecular Mass: 382.45284
• Monoisotopic Mass: 382.18925732
• SMILES: C1(C(=O)NCC2Oc3c(OC2)cccc3)(Oc2ccc(cc2)C)CCNCC1
• Canonical SMILES: Cc1ccc(cc1)OC1(CCNCC1)C(=O)NCC1COc2c(O1)cccc2
• InChI: InChI=1S/C22H26N2O4/c1-16-6-8-17(9-7-16)28-22(10-12-23-13-11-22)21(25)24-14-18-15-26-19-4-2-3-5-20(19)27-18/h2-9,18,23H,10-15H2,1H3,(H,24,25)
• InChIKey: QJPYMEZFNHJFFF-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: N-(2,3-dihydro-1,4-benzodioxin-2-ylmethyl)-4-(4-methylphenoxy)piperidine-4-carboxamide
• IUPAC Traditional name: N-(2,3-dihydro-1,4-benzodioxin-2-ylmethyl)-4-(4-methylphenoxy)piperidine-4-carboxamide
• Synonyms: N-(2,3-dihydro-1,4-benzodioxin-2-ylmethyl)-4-(4-methylphenoxy)piperidine-4-carboxamide

CALCULATED PROPERTIES

JChem

• Acid pKa: 13.6967945
• H Acceptors: 5
• H Donor: 2
• LogD (pH = 5.5): -0.7169209
• LogD (pH = 7.4): 0.2938456
• Log P: 2.4702384
• Molar Refractivity: 105.2787 cm^3
• Polarizability: 41.56991 Å^3
• Polar Surface Area: 68.82 Å^2
• Rotatable Bonds: 5
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 5
• H Donor: 2
• Log P: 2.96
• LOG S: -4.51
• Polar Surface Area: 68.82 Å^2
• Rotatable Bonds: 5