1-[(6-chloro-2H-1,3-benzodioxol-5-yl)methyl]-3-(1-methyl-1H-imidazol-2-yl)piperidine

• ChemBase ID: 402869
• Molecular Formular: C17H20ClN3O2
• Molecular Mass: 333.8126
• Monoisotopic Mass: 333.12440458
• SMILES: c1(C2CN(Cc3c(cc4c(c3)OCO4)Cl)CCC2)n(ccn1)C
• Canonical SMILES: Clc1cc2OCOc2cc1CN1CCCC(C1)c1nccn1C
• InChI: InChI=1S/C17H20ClN3O2/c1-20-6-4-19-17(20)12-3-2-5-21(9-12)10-13-7-15-16(8-14(13)18)23-11-22-15/h4,6-8,12H,2-3,5,9-11H2,1H3
• InChIKey: IQDMBABFZJZQTE-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 1-[(6-chloro-2H-1,3-benzodioxol-5-yl)methyl]-3-(1-methyl-1H-imidazol-2-yl)piperidine
• IUPAC Traditional name: 1-[(6-chloro-2H-1,3-benzodioxol-5-yl)methyl]-3-(1-methylimidazol-2-yl)piperidine
• Synonyms: 1-[(6-chloro-1,3-benzodioxol-5-yl)methyl]-3-(1-methyl-1H-imidazol-2-yl)piperidine

CALCULATED PROPERTIES

JChem

• H Acceptors: 4
• H Donor: 0
• LogD (pH = 5.5): 0.13074623
• LogD (pH = 7.4): 2.179449
• Log P: 2.7958012
• Molar Refractivity: 89.1068 cm^3
• Polarizability: 34.61108 Å^3
• Polar Surface Area: 39.52 Å^2
• Rotatable Bonds: 3
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 4
• H Donor: 0
• Log P: 2.59
• LOG S: -2.84
• Polar Surface Area: 39.52 Å^2
• Rotatable Bonds: 3