1-(2H-1,3-benzodioxole-5-carbonyl)-3-[1-(cyclobutylmethyl)-1H-imidazol-2-yl]piperidine

• ChemBase ID: 563109
• Molecular Formular: C21H25N3O3
• Molecular Mass: 367.4415
• Monoisotopic Mass: 367.18959168
• SMILES: c1(n(ccn1)CC1CCC1)C1CN(C(=O)c2cc3c(OCO3)cc2)CCC1
• Canonical SMILES: O=C(c1ccc2c(c1)OCO2)N1CCCC(C1)c1nccn1CC1CCC1
• InChI: InChI=1S/C21H25N3O3/c25-21(16-6-7-18-19(11-16)27-14-26-18)24-9-2-5-17(13-24)20-22-8-10-23(20)12-15-3-1-4-15/h6-8,10-11,15,17H,1-5,9,12-14H2
• InChIKey: RCPCUVOOBSXETI-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 1-(2H-1,3-benzodioxole-5-carbonyl)-3-[1-(cyclobutylmethyl)-1H-imidazol-2-yl]piperidine
• IUPAC Traditional name: 1-(2H-1,3-benzodioxole-5-carbonyl)-3-[1-(cyclobutylmethyl)imidazol-2-yl]piperidine
• Synonyms: 1-(1,3-benzodioxol-5-ylcarbonyl)-3-[1-(cyclobutylmethyl)-1H-imidazol-2-yl]piperidine

CALCULATED PROPERTIES

JChem

• H Acceptors: 4
• H Donor: 0
• LogD (pH = 5.5): 2.1068609
• LogD (pH = 7.4): 2.7447147
• Log P: 2.773498
• Molar Refractivity: 101.1741 cm^3
• Polarizability: 38.92179 Å^3
• Polar Surface Area: 56.59 Å^2
• Rotatable Bonds: 4
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 4
• H Donor: 0
• Log P: 1.5
• LOG S: -3.16
• Polar Surface Area: 56.59 Å^2
• Rotatable Bonds: 4