4-({2-[1-(2H-1,3-benzodioxol-5-yl)propan-2-yl]-1H-imidazol-1-yl}methyl)-1-methylpiperidin-4-ol

• ChemBase ID: 842064
• Molecular Formular: C20H27N3O3
• Molecular Mass: 357.44668
• Monoisotopic Mass: 357.20524174
• SMILES: n1(c(ncc1)C(Cc1cc2c(OCO2)cc1)C)CC1(CCN(CC1)C)O
• Canonical SMILES: CN1CCC(CC1)(O)Cn1ccnc1C(Cc1ccc2c(c1)OCO2)C
• InChI: InChI=1S/C20H27N3O3/c1-15(11-16-3-4-17-18(12-16)26-14-25-17)19-21-7-10-23(19)13-20(24)5-8-22(2)9-6-20/h3-4,7,10,12,15,24H,5-6,8-9,11,13-14H2,1-2H3
• InChIKey: SRZPBJVADGEXQT-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 4-({2-[1-(2H-1,3-benzodioxol-5-yl)propan-2-yl]-1H-imidazol-1-yl}methyl)-1-methylpiperidin-4-ol
• IUPAC Traditional name: 4-({2-[1-(2H-1,3-benzodioxol-5-yl)propan-2-yl]imidazol-1-yl}methyl)-1-methylpiperidin-4-ol
• Synonyms: 4-({2-[2-(1,3-benzodioxol-5-yl)-1-methylethyl]-1H-imidazol-1-yl}methyl)-1-methylpiperidin-4-ol

CALCULATED PROPERTIES

JChem

• Acid pKa: 14.252724
• H Acceptors: 5
• H Donor: 1
• LogD (pH = 5.5): -1.8782845
• LogD (pH = 7.4): 0.5402662
• Log P: 1.9071176
• Molar Refractivity: 99.6475 cm^3
• Polarizability: 38.79953 Å^3
• Polar Surface Area: 59.75 Å^2
• Rotatable Bonds: 5
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 5
• H Donor: 1
• Log P: 1.82
• LOG S: -2.35
• Polar Surface Area: 59.75 Å^2
• Rotatable Bonds: 5