N-(2,3-dihydro-1,4-benzodioxin-6-yl)-3-{1-[2-(2-oxopyrrolidin-1-yl)acetyl]piperidin-4-yl}propanamide

• ChemBase ID: 406413
• Molecular Formular: C22H29N3O5
• Molecular Mass: 415.48276
• Monoisotopic Mass: 415.21072104
• SMILES: N1(C(=O)CCC1)CC(=O)N1CCC(CC1)CCC(=O)Nc1cc2c(OCCO2)cc1
• Canonical SMILES: O=C(Nc1ccc2c(c1)OCCO2)CCC1CCN(CC1)C(=O)CN1CCCC1=O
• InChI: InChI=1S/C22H29N3O5/c26-20(23-17-4-5-18-19(14-17)30-13-12-29-18)6-3-16-7-10-24(11-8-16)22(28)15-25-9-1-2-21(25)27/h4-5,14,16H,1-3,6-13,15H2,(H,23,26)
• InChIKey: FJIQALZUZZJRCA-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: N-(2,3-dihydro-1,4-benzodioxin-6-yl)-3-{1-[2-(2-oxopyrrolidin-1-yl)acetyl]piperidin-4-yl}propanamide
• IUPAC Traditional name: N-(2,3-dihydro-1,4-benzodioxin-6-yl)-3-{1-[2-(2-oxopyrrolidin-1-yl)acetyl]piperidin-4-yl}propanamide
• Synonyms: N-(2,3-dihydro-1,4-benzodioxin-6-yl)-3-{1-[(2-oxo-1-pyrrolidinyl)acetyl]-4-piperidinyl}propanamide

CALCULATED PROPERTIES

JChem

• Acid pKa: 14.302236
• H Acceptors: 5
• H Donor: 1
• LogD (pH = 5.5): 0.4161748
• LogD (pH = 7.4): 0.41617477
• Log P: 0.4161748
• Molar Refractivity: 111.6475 cm^3
• Polarizability: 42.632282 Å^3
• Polar Surface Area: 88.18 Å^2
• Rotatable Bonds: 6
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 5
• H Donor: 1
• Log P: 1.43
• LOG S: -3.05
• Polar Surface Area: 88.18 Å^2
• Rotatable Bonds: 6