N-(2,3-dihydro-1,4-benzodioxin-6-yl)-3-[1-(2,5-dihydro-1H-pyrrole-2-carbonyl)piperidin-4-yl]propanamide

• ChemBase ID: 466457
• Molecular Formular: C21H27N3O4
• Molecular Mass: 385.45678
• Monoisotopic Mass: 385.20015636
• SMILES: C(=O)(N1CCC(CC1)CCC(=O)Nc1cc2c(OCCO2)cc1)C1NCC=C1
• Canonical SMILES: O=C(Nc1ccc2c(c1)OCCO2)CCC1CCN(CC1)C(=O)C1C=CCN1
• InChI: InChI=1S/C21H27N3O4/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/h1-2,4-5,14-15,17,22H,3,6-13H2,(H,23,25)
• InChIKey: PXGQBISZKKQDEC-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: N-(2,3-dihydro-1,4-benzodioxin-6-yl)-3-[1-(2,5-dihydro-1H-pyrrole-2-carbonyl)piperidin-4-yl]propanamide
• IUPAC Traditional name: N-(2,3-dihydro-1,4-benzodioxin-6-yl)-3-[1-(2,5-dihydro-1H-pyrrole-2-carbonyl)piperidin-4-yl]propanamide
• Synonyms: N-(2,3-dihydro-1,4-benzodioxin-6-yl)-3-[1-(2,5-dihydro-1H-pyrrol-2-ylcarbonyl)piperidin-4-yl]propanamide

CALCULATED PROPERTIES

JChem

• Acid pKa: 14.302241
• H Acceptors: 5
• H Donor: 2
• LogD (pH = 5.5): -1.9457204
• LogD (pH = 7.4): -0.5762468
• Log P: 1.1468766
• Molar Refractivity: 107.2812 cm^3
• Polarizability: 40.826065 Å^3
• Polar Surface Area: 79.9 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: 1.95
• LOG S: -3.67
• Polar Surface Area: 79.9 Å^2
• Rotatable Bonds: 5