N-(2,3-dihydro-1,4-benzodioxin-6-yl)-3-{1-[2-(5-oxopyrrolidin-2-yl)acetyl]piperidin-4-yl}propanamide

• ChemBase ID: 678920
• Molecular Formular: C22H29N3O5
• Molecular Mass: 415.48276
• Monoisotopic Mass: 415.21072104
• SMILES: C(=O)(N1CCC(CC1)CCC(=O)Nc1cc2c(OCCO2)cc1)CC1NC(=O)CC1
• Canonical SMILES: O=C(Nc1ccc2c(c1)OCCO2)CCC1CCN(CC1)C(=O)CC1CCC(=O)N1
• InChI: InChI=1S/C22H29N3O5/c26-20(23-16-2-4-18-19(13-16)30-12-11-29-18)5-1-15-7-9-25(10-8-15)22(28)14-17-3-6-21(27)24-17/h2,4,13,15,17H,1,3,5-12,14H2,(H,23,26)(H,24,27)
• InChIKey: LHNMLMWXAVDZGN-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: N-(2,3-dihydro-1,4-benzodioxin-6-yl)-3-{1-[2-(5-oxopyrrolidin-2-yl)acetyl]piperidin-4-yl}propanamide
• IUPAC Traditional name: N-(2,3-dihydro-1,4-benzodioxin-6-yl)-3-{1-[2-(5-oxopyrrolidin-2-yl)acetyl]piperidin-4-yl}propanamide
• Synonyms: N-(2,3-dihydro-1,4-benzodioxin-6-yl)-3-{1-[(5-oxo-2-pyrrolidinyl)acetyl]-4-piperidinyl}propanamide

CALCULATED PROPERTIES

JChem

• Acid pKa: 14.108398
• H Acceptors: 5
• H Donor: 2
• LogD (pH = 5.5): 0.48927835
• LogD (pH = 7.4): 0.48927847
• Log P: 0.48927855
• Molar Refractivity: 111.1204 cm^3
• Polarizability: 42.632282 Å^3
• Polar Surface Area: 96.97 Å^2
• Rotatable Bonds: 6
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 5
• H Donor: 2
• Log P: 0.72
• LOG S: -3.26
• Polar Surface Area: 96.97 Å^2
• Rotatable Bonds: 6