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

• ChemBase ID: 740026
• Molecular Formular: C18H23N3O3
• Molecular Mass: 329.39352
• Monoisotopic Mass: 329.17394161
• SMILES: c1(n(ccn1)C)C(C1CCN(Cc2cc3c(OCO3)cc2)CC1)O
• Canonical SMILES: OC(c1nccn1C)C1CCN(CC1)Cc1ccc2c(c1)OCO2
• InChI: InChI=1S/C18H23N3O3/c1-20-9-6-19-18(20)17(22)14-4-7-21(8-5-14)11-13-2-3-15-16(10-13)24-12-23-15/h2-3,6,9-10,14,17,22H,4-5,7-8,11-12H2,1H3
• InChIKey: GWXFFCXVIQXDLD-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

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

CALCULATED PROPERTIES

JChem

• Acid pKa: 13.328709
• H Acceptors: 5
• H Donor: 1
• LogD (pH = 5.5): -1.2223359
• LogD (pH = 7.4): 0.78653723
• Log P: 1.4313383
• Molar Refractivity: 90.4463 cm^3
• Polarizability: 35.269524 Å^3
• Polar Surface Area: 59.75 Å^2
• Rotatable Bonds: 4
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 5
• H Donor: 1
• Log P: 1.39
• LOG S: -1.78
• Polar Surface Area: 59.75 Å^2
• Rotatable Bonds: 4