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

• ChemBase ID: 709328
• Molecular Formular: C21H25N3O4
• Molecular Mass: 383.4409
• Monoisotopic Mass: 383.1845063
• SMILES: C(=O)(c1c[nH]cc1)N1CCC(CC1)CCC(=O)Nc1cc2c(OCCO2)cc1
• Canonical SMILES: O=C(Nc1ccc2c(c1)OCCO2)CCC1CCN(CC1)C(=O)c1c[nH]cc1
• InChI: InChI=1S/C21H25N3O4/c25-20(23-17-2-3-18-19(13-17)28-12-11-27-18)4-1-15-6-9-24(10-7-15)21(26)16-5-8-22-14-16/h2-3,5,8,13-15,22H,1,4,6-7,9-12H2,(H,23,25)
• InChIKey: NEBNOBPEQGJGNV-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

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

CALCULATED PROPERTIES

JChem

• Acid pKa: 14.158408
• H Acceptors: 4
• H Donor: 2
• LogD (pH = 5.5): 2.0048375
• LogD (pH = 7.4): 2.0048375
• Log P: 2.0048375
• Molar Refractivity: 106.4813 cm^3
• Polarizability: 40.001717 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: 0.8
• LOG S: -2.68
• Polar Surface Area: 83.66 Å^2
• Rotatable Bonds: 5