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

• ChemBase ID: 756206
• Molecular Formular: C22H28N2O4
• Molecular Mass: 384.46872
• Monoisotopic Mass: 384.20490739
• SMILES: C(=O)(N1CCC(CC1)CCC(=O)Nc1cc2c(OCCO2)cc1)C1=CCCC1
• Canonical SMILES: O=C(Nc1ccc2c(c1)OCCO2)CCC1CCN(CC1)C(=O)C1=CCCC1
• InChI: InChI=1S/C22H28N2O4/c25-21(23-18-6-7-19-20(15-18)28-14-13-27-19)8-5-16-9-11-24(12-10-16)22(26)17-3-1-2-4-17/h3,6-7,15-16H,1-2,4-5,8-14H2,(H,23,25)
• InChIKey: WAIVXFLPWHCZMV-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 3-[1-(cyclopent-1-ene-1-carbonyl)piperidin-4-yl]-N-(2,3-dihydro-1,4-benzodioxin-6-yl)propanamide
• IUPAC Traditional name: 3-[1-(cyclopent-1-ene-1-carbonyl)piperidin-4-yl]-N-(2,3-dihydro-1,4-benzodioxin-6-yl)propanamide
• Synonyms: 3-[1-(1-cyclopenten-1-ylcarbonyl)-4-piperidinyl]-N-(2,3-dihydro-1,4-benzodioxin-6-yl)propanamide

CALCULATED PROPERTIES

JChem

• Acid pKa: 14.302238
• H Acceptors: 4
• H Donor: 1
• LogD (pH = 5.5): 2.5900986
• LogD (pH = 7.4): 2.5901003
• Log P: 2.5901003
• Molar Refractivity: 108.5291 cm^3
• Polarizability: 41.134712 Å^3
• Polar Surface Area: 67.87 Å^2
• Rotatable Bonds: 5
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 4
• H Donor: 1
• Log P: 3.27
• LOG S: -5.47
• Polar Surface Area: 67.87 Å^2
• Rotatable Bonds: 5