{1-[3-(5-methylfuran-2-yl)-1H-pyrazole-5-carbonyl]-3-(2-phenoxyethyl)piperidin-3-yl}methanol

• ChemBase ID: 420491
• Molecular Formular: C23H27N3O4
• Molecular Mass: 409.47818
• Monoisotopic Mass: 409.20015636
• SMILES: c1(cc(n[nH]1)c1oc(cc1)C)C(=O)N1CC(CO)(CCOc2ccccc2)CCC1
• Canonical SMILES: OCC1(CCCN(C1)C(=O)c1[nH]nc(c1)c1ccc(o1)C)CCOc1ccccc1
• InChI: InChI=1S/C23H27N3O4/c1-17-8-9-21(30-17)19-14-20(25-24-19)22(28)26-12-5-10-23(15-26,16-27)11-13-29-18-6-3-2-4-7-18/h2-4,6-9,14,27H,5,10-13,15-16H2,1H3,(H,24,25)
• InChIKey: RBOGDWMAZIVTRN-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: {1-[3-(5-methylfuran-2-yl)-1H-pyrazole-5-carbonyl]-3-(2-phenoxyethyl)piperidin-3-yl}methanol
• IUPAC Traditional name: {1-[5-(5-methylfuran-2-yl)-2H-pyrazole-3-carbonyl]-3-(2-phenoxyethyl)piperidin-3-yl}methanol
• Synonyms: [1-{[3-(5-methyl-2-furyl)-1H-pyrazol-5-yl]carbonyl}-3-(2-phenoxyethyl)-3-piperidinyl]methanol

CALCULATED PROPERTIES

JChem

• Acid pKa: 8.666417
• H Acceptors: 4
• H Donor: 2
• LogD (pH = 5.5): 2.4426272
• LogD (pH = 7.4): 2.4205902
• Log P: 2.4429173
• Molar Refractivity: 114.3755 cm^3
• Polarizability: 44.463936 Å^3
• Polar Surface Area: 91.59 Å^2
• Rotatable Bonds: 7
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 5
• H Donor: 2
• Log P: 2.94
• LOG S: -5.58
• Polar Surface Area: 91.59 Å^2
• Rotatable Bonds: 7