N-(2,3-dihydro-1,4-benzodioxin-6-yl)-3-[1-(1H-pyrazole-4-carbonyl)piperidin-4-yl]propanamide

• ChemBase ID: 519325
• Molecular Formular: C20H24N4O4
• Molecular Mass: 384.42896
• Monoisotopic Mass: 384.17975527
• SMILES: C(=O)(c1c[nH]nc1)N1CCC(CC1)CCC(=O)Nc1cc2c(OCCO2)cc1
• Canonical SMILES: O=C(Nc1ccc2c(c1)OCCO2)CCC1CCN(CC1)C(=O)c1c[nH]nc1
• InChI: InChI=1S/C20H24N4O4/c25-19(23-16-2-3-17-18(11-16)28-10-9-27-17)4-1-14-5-7-24(8-6-14)20(26)15-12-21-22-13-15/h2-3,11-14H,1,4-10H2,(H,21,22)(H,23,25)
• InChIKey: WVAIYIDDXVGAAH-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: N-(2,3-dihydro-1,4-benzodioxin-6-yl)-3-[1-(1H-pyrazole-4-carbonyl)piperidin-4-yl]propanamide
• IUPAC Traditional name: N-(2,3-dihydro-1,4-benzodioxin-6-yl)-3-[1-(1H-pyrazole-4-carbonyl)piperidin-4-yl]propanamide
• Synonyms: N-(2,3-dihydro-1,4-benzodioxin-6-yl)-3-[1-(1H-pyrazol-4-ylcarbonyl)piperidin-4-yl]propanamide

CALCULATED PROPERTIES

JChem

• Acid pKa: 9.973269
• H Acceptors: 5
• H Donor: 2
• LogD (pH = 5.5): 1.2291039
• LogD (pH = 7.4): 1.2279872
• Log P: 1.2291374
• Molar Refractivity: 105.4099 cm^3
• Polarizability: 39.13239 Å^3
• Polar Surface Area: 96.55 Å^2
• Rotatable Bonds: 5
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 5
• H Donor: 2
• Log P: 0.79
• LOG S: -2.68
• Polar Surface Area: 96.55 Å^2
• Rotatable Bonds: 5