1-(2,3-dihydro-1,4-benzodioxine-6-carbonyl)-4-[4-(2-phenylethyl)-1H-pyrazol-5-yl]piperidine

• ChemBase ID: 687988
• Molecular Formular: C25H27N3O3
• Molecular Mass: 417.50018
• Monoisotopic Mass: 417.20524174
• SMILES: C(=O)(N1CCC(c2c(cn[nH]2)CCc2ccccc2)CC1)c1cc2c(OCCO2)cc1
• Canonical SMILES: O=C(c1ccc2c(c1)OCCO2)N1CCC(CC1)c1[nH]ncc1CCc1ccccc1
• InChI: InChI=1S/C25H27N3O3/c29-25(20-8-9-22-23(16-20)31-15-14-30-22)28-12-10-19(11-13-28)24-21(17-26-27-24)7-6-18-4-2-1-3-5-18/h1-5,8-9,16-17,19H,6-7,10-15H2,(H,26,27)
• InChIKey: DATFANGROCWBNW-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 1-(2,3-dihydro-1,4-benzodioxine-6-carbonyl)-4-[4-(2-phenylethyl)-1H-pyrazol-5-yl]piperidine
• IUPAC Traditional name: 1-(2,3-dihydro-1,4-benzodioxine-6-carbonyl)-4-[4-(2-phenylethyl)-2H-pyrazol-3-yl]piperidine
• Synonyms: 1-(2,3-dihydro-1,4-benzodioxin-6-ylcarbonyl)-4-[4-(2-phenylethyl)-1H-pyrazol-5-yl]piperidine

CALCULATED PROPERTIES

JChem

• Acid pKa: 15.210612
• H Acceptors: 4
• H Donor: 1
• LogD (pH = 5.5): 3.7380188
• LogD (pH = 7.4): 3.7381523
• Log P: 3.738154
• Molar Refractivity: 120.6529 cm^3
• Polarizability: 45.469738 Å^3
• Polar Surface Area: 67.45 Å^2
• Rotatable Bonds: 5
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 4
• H Donor: 1
• Log P: 3.4
• LOG S: -6.46
• Polar Surface Area: 67.45 Å^2
• Rotatable Bonds: 5