3-(2H-1,3-benzodioxol-5-yl)-1-{4-[4-(2-phenylethyl)-1H-pyrazol-5-yl]piperidin-1-yl}propan-1-one

• ChemBase ID: 501227
• Molecular Formular: C26H29N3O3
• Molecular Mass: 431.52676
• Monoisotopic Mass: 431.2208918
• SMILES: c1(c(cn[nH]1)CCc1ccccc1)C1CCN(C(=O)CCc2cc3c(OCO3)cc2)CC1
• Canonical SMILES: O=C(N1CCC(CC1)c1[nH]ncc1CCc1ccccc1)CCc1ccc2c(c1)OCO2
• InChI: InChI=1S/C26H29N3O3/c30-25(11-8-20-7-10-23-24(16-20)32-18-31-23)29-14-12-21(13-15-29)26-22(17-27-28-26)9-6-19-4-2-1-3-5-19/h1-5,7,10,16-17,21H,6,8-9,11-15,18H2,(H,27,28)
• InChIKey: DQMWGXFBKXGHCY-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 3-(2H-1,3-benzodioxol-5-yl)-1-{4-[4-(2-phenylethyl)-1H-pyrazol-5-yl]piperidin-1-yl}propan-1-one
• IUPAC Traditional name: 3-(2H-1,3-benzodioxol-5-yl)-1-{4-[4-(2-phenylethyl)-2H-pyrazol-3-yl]piperidin-1-yl}propan-1-one
• Synonyms: 1-[3-(1,3-benzodioxol-5-yl)propanoyl]-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): 4.272854
• LogD (pH = 7.4): 4.2729874
• Log P: 4.272989
• Molar Refractivity: 124.1148 cm^3
• Polarizability: 47.525467 Å^3
• Polar Surface Area: 67.45 Å^2
• Rotatable Bonds: 7
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 4
• H Donor: 1
• Log P: 3.08
• LOG S: -5.94
• Polar Surface Area: 67.45 Å^2
• Rotatable Bonds: 7