(1-{[3-(2H-1,3-benzodioxol-5-yl)-1-benzyl-1H-pyrazol-4-yl]methyl}piperidin-2-yl)methanol

• ChemBase ID: 382927
• Molecular Formular: C24H27N3O3
• Molecular Mass: 405.48948
• Monoisotopic Mass: 405.20524174
• SMILES: c1(c(nn(c1)Cc1ccccc1)c1cc2c(OCO2)cc1)CN1C(CO)CCCC1
• Canonical SMILES: OCC1CCCCN1Cc1cn(nc1c1ccc2c(c1)OCO2)Cc1ccccc1
• InChI: InChI=1S/C24H27N3O3/c28-16-21-8-4-5-11-26(21)14-20-15-27(13-18-6-2-1-3-7-18)25-24(20)19-9-10-22-23(12-19)30-17-29-22/h1-3,6-7,9-10,12,15,21,28H,4-5,8,11,13-14,16-17H2
• InChIKey: KZMPPEGHWBFNSS-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: (1-{[3-(2H-1,3-benzodioxol-5-yl)-1-benzyl-1H-pyrazol-4-yl]methyl}piperidin-2-yl)methanol
• IUPAC Traditional name: (1-{[3-(2H-1,3-benzodioxol-5-yl)-1-benzylpyrazol-4-yl]methyl}piperidin-2-yl)methanol
• Synonyms: (1-{[3-(1,3-benzodioxol-5-yl)-1-benzyl-1H-pyrazol-4-yl]methyl}-2-piperidinyl)methanol

CALCULATED PROPERTIES

JChem

• Acid pKa: 15.112078
• H Acceptors: 5
• H Donor: 1
• LogD (pH = 5.5): 0.96570337
• LogD (pH = 7.4): 2.6892445
• Log P: 3.9433162
• Molar Refractivity: 126.7523 cm^3
• Polarizability: 46.21627 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: 6
• H Donor: 1
• Log P: 3.81
• LOG S: -3.49
• Polar Surface Area: 59.75 Å^2
• Rotatable Bonds: 6