1-{4-[1-(2H-1,3-benzodioxol-5-ylmethyl)-1,2,3,6-tetrahydropyridin-4-yl]-1H-pyrazol-1-yl}butan-2-ol

• ChemBase ID: 853292
• Molecular Formular: C20H25N3O3
• Molecular Mass: 355.4308
• Monoisotopic Mass: 355.18959168
• SMILES: c1(cn(nc1)CC(O)CC)C1=CCN(Cc2cc3c(OCO3)cc2)CC1
• Canonical SMILES: CCC(Cn1ncc(c1)C1=CCN(CC1)Cc1ccc2c(c1)OCO2)O
• InChI: InChI=1S/C20H25N3O3/c1-2-18(24)13-23-12-17(10-21-23)16-5-7-22(8-6-16)11-15-3-4-19-20(9-15)26-14-25-19/h3-5,9-10,12,18,24H,2,6-8,11,13-14H2,1H3
• InChIKey: FCXFOPSHOLRTAL-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 1-{4-[1-(2H-1,3-benzodioxol-5-ylmethyl)-1,2,3,6-tetrahydropyridin-4-yl]-1H-pyrazol-1-yl}butan-2-ol
• IUPAC Traditional name: 1-{4-[1-(2H-1,3-benzodioxol-5-ylmethyl)-3,6-dihydro-2H-pyridin-4-yl]pyrazol-1-yl}butan-2-ol
• Synonyms: 1-{4-[1-(1,3-benzodioxol-5-ylmethyl)-1,2,3,6-tetrahydropyridin-4-yl]-1H-pyrazol-1-yl}butan-2-ol

CALCULATED PROPERTIES

JChem

• Acid pKa: 14.739234
• H Acceptors: 5
• H Donor: 1
• LogD (pH = 5.5): 0.27011582
• LogD (pH = 7.4): 1.950893
• Log P: 2.374982
• Molar Refractivity: 111.9877 cm^3
• Polarizability: 38.774548 Å^3
• Polar Surface Area: 59.75 Å^2
• Rotatable Bonds: 6
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 5
• H Donor: 1
• Log P: 2.3
• LOG S: -2.75
• Polar Surface Area: 59.75 Å^2
• Rotatable Bonds: 6