3-(2H-1,3-benzodioxol-5-ylmethyl)-3-methyl-1-{[1-(propan-2-yl)-1H-imidazol-5-yl]methyl}piperidine

• ChemBase ID: 612165
• Molecular Formular: C21H29N3O2
• Molecular Mass: 355.47386
• Monoisotopic Mass: 355.22597718
• SMILES: c1(n(cnc1)C(C)C)CN1CC(Cc2cc3c(OCO3)cc2)(CCC1)C
• Canonical SMILES: CC(n1cncc1CN1CCCC(C1)(C)Cc1ccc2c(c1)OCO2)C
• InChI: InChI=1S/C21H29N3O2/c1-16(2)24-14-22-11-18(24)12-23-8-4-7-21(3,13-23)10-17-5-6-19-20(9-17)26-15-25-19/h5-6,9,11,14,16H,4,7-8,10,12-13,15H2,1-3H3
• InChIKey: JJNWGUJUMIAODH-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 3-(2H-1,3-benzodioxol-5-ylmethyl)-3-methyl-1-{[1-(propan-2-yl)-1H-imidazol-5-yl]methyl}piperidine
• IUPAC Traditional name: 3-(2H-1,3-benzodioxol-5-ylmethyl)-1-[(3-isopropylimidazol-4-yl)methyl]-3-methylpiperidine
• Synonyms: 3-(1,3-benzodioxol-5-ylmethyl)-1-[(1-isopropyl-1H-imidazol-5-yl)methyl]-3-methylpiperidine

CALCULATED PROPERTIES

JChem

• H Acceptors: 4
• H Donor: 0
• LogD (pH = 5.5): 0.7619215
• LogD (pH = 7.4): 2.4058764
• Log P: 3.5081787
• Molar Refractivity: 102.9717 cm^3
• Polarizability: 40.09324 Å^3
• Polar Surface Area: 39.52 Å^2
• Rotatable Bonds: 5
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 4
• H Donor: 0
• Log P: 3.59
• LOG S: -4.98
• Polar Surface Area: 39.52 Å^2
• Rotatable Bonds: 5