N-[(1-{[1-(4-methoxyphenyl)-1H-imidazol-2-yl]methyl}piperidin-3-yl)methyl]-2H-1,3-benzodioxole-5-carboxamide

• ChemBase ID: 384180
• Molecular Formular: C25H28N4O4
• Molecular Mass: 448.51422
• Monoisotopic Mass: 448.2110554
• SMILES: c1(n(c2ccc(cc2)OC)ccn1)CN1CC(CNC(=O)c2cc3c(OCO3)cc2)CCC1
• Canonical SMILES: COc1ccc(cc1)n1ccnc1CN1CCCC(C1)CNC(=O)c1ccc2c(c1)OCO2
• InChI: InChI=1S/C25H28N4O4/c1-31-21-7-5-20(6-8-21)29-12-10-26-24(29)16-28-11-2-3-18(15-28)14-27-25(30)19-4-9-22-23(13-19)33-17-32-22/h4-10,12-13,18H,2-3,11,14-17H2,1H3,(H,27,30)
• InChIKey: WDZZJAWJSUOQJV-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: N-[(1-{[1-(4-methoxyphenyl)-1H-imidazol-2-yl]methyl}piperidin-3-yl)methyl]-2H-1,3-benzodioxole-5-carboxamide
• IUPAC Traditional name: N-[(1-{[1-(4-methoxyphenyl)imidazol-2-yl]methyl}piperidin-3-yl)methyl]-2H-1,3-benzodioxole-5-carboxamide
• Synonyms: N-[(1-{[1-(4-methoxyphenyl)-1H-imidazol-2-yl]methyl}-3-piperidinyl)methyl]-1,3-benzodioxole-5-carboxamide

CALCULATED PROPERTIES

JChem

• Acid pKa: 14.616134
• H Acceptors: 6
• H Donor: 1
• LogD (pH = 5.5): 0.89415205
• LogD (pH = 7.4): 2.3685932
• Log P: 2.6028922
• Molar Refractivity: 134.3215 cm^3
• Polarizability: 48.505676 Å^3
• Polar Surface Area: 77.85 Å^2
• Rotatable Bonds: 7
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 7
• H Donor: 1
• Log P: 2.89
• LOG S: -3.81
• Polar Surface Area: 77.85 Å^2
• Rotatable Bonds: 6