4-(1H-imidazol-1-ylmethyl)-1-[(7-methoxy-2H-1,3-benzodioxol-5-yl)methyl]piperidin-4-ol

• ChemBase ID: 571803
• Molecular Formular: C18H23N3O4
• Molecular Mass: 345.39292
• Monoisotopic Mass: 345.16885623
• SMILES: c12c(OCO2)cc(cc1OC)CN1CCC(Cn2cncc2)(CC1)O
• Canonical SMILES: COc1cc(CN2CCC(CC2)(O)Cn2ccnc2)cc2c1OCO2
• InChI: InChI=1S/C18H23N3O4/c1-23-15-8-14(9-16-17(15)25-13-24-16)10-20-5-2-18(22,3-6-20)11-21-7-4-19-12-21/h4,7-9,12,22H,2-3,5-6,10-11,13H2,1H3
• InChIKey: MXKYVWGGOGRHCQ-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 4-(1H-imidazol-1-ylmethyl)-1-[(7-methoxy-2H-1,3-benzodioxol-5-yl)methyl]piperidin-4-ol
• IUPAC Traditional name: 4-(imidazol-1-ylmethyl)-1-[(7-methoxy-2H-1,3-benzodioxol-5-yl)methyl]piperidin-4-ol
• Synonyms: 4-(1H-imidazol-1-ylmethyl)-1-[(7-methoxy-1,3-benzodioxol-5-yl)methyl]piperidin-4-ol

CALCULATED PROPERTIES

JChem

• Acid pKa: 14.253276
• H Acceptors: 6
• H Donor: 1
• LogD (pH = 5.5): -1.991123
• LogD (pH = 7.4): 0.027639057
• Log P: 0.52896
• Molar Refractivity: 92.3852 cm^3
• Polarizability: 35.970802 Å^3
• Polar Surface Area: 68.98 Å^2
• Rotatable Bonds: 5
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 6
• H Donor: 1
• Log P: 0.8
• LOG S: -1.39
• Polar Surface Area: 68.98 Å^2
• Rotatable Bonds: 5