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

• ChemBase ID: 845911
• Molecular Formular: C21H25N3O4
• Molecular Mass: 383.4409
• Monoisotopic Mass: 383.1845063
• SMILES: C(=O)(N1CCC(CC1)CCC(=O)Nc1cc2c(OCCO2)cc1)c1[nH]ccc1
• Canonical SMILES: O=C(Nc1ccc2c(c1)OCCO2)CCC1CCN(CC1)C(=O)c1ccc[nH]1
• InChI: InChI=1S/C21H25N3O4/c25-20(23-16-4-5-18-19(14-16)28-13-12-27-18)6-3-15-7-10-24(11-8-15)21(26)17-2-1-9-22-17/h1-2,4-5,9,14-15,22H,3,6-8,10-13H2,(H,23,25)
• InChIKey: KTKIGTQOFMKLAF-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

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

CALCULATED PROPERTIES

JChem

• Acid pKa: 13.651085
• H Acceptors: 4
• H Donor: 2
• LogD (pH = 5.5): 1.9248387
• LogD (pH = 7.4): 1.9248384
• Log P: 1.9248387
• Molar Refractivity: 106.3588 cm^3
• Polarizability: 40.00227 Å^3
• Polar Surface Area: 83.66 Å^2
• Rotatable Bonds: 5
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 4
• H Donor: 2
• Log P: 0.44
• LOG S: -2.37
• Polar Surface Area: 83.66 Å^2
• Rotatable Bonds: 5