1-(3-{3-[(2H-1,3-benzodioxol-5-yl)amino]piperidine-1-carbonyl}phenyl)pyrrolidin-2-one

• ChemBase ID: 316500
• Molecular Formular: C23H25N3O4
• Molecular Mass: 407.4623
• Monoisotopic Mass: 407.1845063
• SMILES: N1(C(=O)c2cc(N3C(=O)CCC3)ccc2)CC(Nc2cc3c(OCO3)cc2)CCC1
• Canonical SMILES: O=C1CCCN1c1cccc(c1)C(=O)N1CCCC(C1)Nc1ccc2c(c1)OCO2
• InChI: InChI=1S/C23H25N3O4/c27-22-7-3-11-26(22)19-6-1-4-16(12-19)23(28)25-10-2-5-18(14-25)24-17-8-9-20-21(13-17)30-15-29-20/h1,4,6,8-9,12-13,18,24H,2-3,5,7,10-11,14-15H2
• InChIKey: DSYQCJMZOQTJNZ-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 1-(3-{3-[(2H-1,3-benzodioxol-5-yl)amino]piperidine-1-carbonyl}phenyl)pyrrolidin-2-one
• IUPAC Traditional name: 1-{3-[3-(2H-1,3-benzodioxol-5-ylamino)piperidine-1-carbonyl]phenyl}pyrrolidin-2-one
• Synonyms: 1-(3-{[3-(1,3-benzodioxol-5-ylamino)-1-piperidinyl]carbonyl}phenyl)-2-pyrrolidinone

CALCULATED PROPERTIES

供应商提供(Chembridge)

• Polar Surface Area: 71.11 Å^2
• Rotatable Bonds: 4
• H Acceptors: 4
• H Donor: 1
• Log P: 2.91
• LOG S: -4.64

JChem

• Rotatable Bonds: 4
• Lipinski's Rule of Five: true
• H Acceptors: 5
• H Donor: 1
• LogD (pH = 5.5): 1.8306537
• LogD (pH = 7.4): 1.9613638
• Log P: 1.9633147
• Molar Refractivity: 113.0649 cm^3
• Polarizability: 42.68956 Å^3
• Polar Surface Area: 71.11 Å^2