N-(2H-1,3-benzodioxol-5-yl)-3-(1-butyl-1H-imidazol-2-yl)piperidine-1-carboxamide

• ChemBase ID: 606213
• Molecular Formular: C20H26N4O3
• Molecular Mass: 370.44544
• Monoisotopic Mass: 370.20049071
• SMILES: c1(C2CN(C(=O)Nc3cc4c(OCO4)cc3)CCC2)n(ccn1)CCCC
• Canonical SMILES: CCCCn1ccnc1C1CCCN(C1)C(=O)Nc1ccc2c(c1)OCO2
• InChI: InChI=1S/C20H26N4O3/c1-2-3-9-23-11-8-21-19(23)15-5-4-10-24(13-15)20(25)22-16-6-7-17-18(12-16)27-14-26-17/h6-8,11-12,15H,2-5,9-10,13-14H2,1H3,(H,22,25)
• InChIKey: PHZPMJDKNCNJTH-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: N-(2H-1,3-benzodioxol-5-yl)-3-(1-butyl-1H-imidazol-2-yl)piperidine-1-carboxamide
• IUPAC Traditional name: N-(2H-1,3-benzodioxol-5-yl)-3-(1-butylimidazol-2-yl)piperidine-1-carboxamide
• Synonyms: N-1,3-benzodioxol-5-yl-3-(1-butyl-1H-imidazol-2-yl)piperidine-1-carboxamide

CALCULATED PROPERTIES

JChem

• Acid pKa: 13.48178
• H Acceptors: 4
• H Donor: 1
• LogD (pH = 5.5): 2.2580507
• LogD (pH = 7.4): 2.8968587
• Log P: 2.9257758
• Molar Refractivity: 102.966 cm^3
• Polarizability: 39.154324 Å^3
• Polar Surface Area: 68.62 Å^2
• Rotatable Bonds: 5
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 4
• H Donor: 1
• Log P: 2.9
• LOG S: -4.38
• Polar Surface Area: 68.62 Å^2
• Rotatable Bonds: 5