1-(4-{3-[(3,4-dimethylphenyl)amino]piperidin-1-yl}-4-oxobutyl)piperidin-2-one

• ChemBase ID: 570087
• Molecular Formular: C22H33N3O2
• Molecular Mass: 371.51632
• Monoisotopic Mass: 371.25727731
• SMILES: N1(C(=O)CCCN2C(=O)CCCC2)CC(Nc2cc(c(cc2)C)C)CCC1
• Canonical SMILES: O=C(N1CCCC(C1)Nc1ccc(c(c1)C)C)CCCN1CCCCC1=O
• InChI: InChI=1S/C22H33N3O2/c1-17-10-11-19(15-18(17)2)23-20-7-5-14-25(16-20)22(27)9-6-13-24-12-4-3-8-21(24)26/h10-11,15,20,23H,3-9,12-14,16H2,1-2H3
• InChIKey: SCDLHIPCLIYPTH-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 1-(4-{3-[(3,4-dimethylphenyl)amino]piperidin-1-yl}-4-oxobutyl)piperidin-2-one
• IUPAC Traditional name: 1-(4-{3-[(3,4-dimethylphenyl)amino]piperidin-1-yl}-4-oxobutyl)piperidin-2-one
• Synonyms: 1-(4-{3-[(3,4-dimethylphenyl)amino]-1-piperidinyl}-4-oxobutyl)-2-piperidinone

CALCULATED PROPERTIES

JChem

• H Acceptors: 3
• H Donor: 1
• LogD (pH = 5.5): 2.4133916
• LogD (pH = 7.4): 2.4984088
• Log P: 2.4996085
• Molar Refractivity: 110.4866 cm^3
• Polarizability: 41.73757 Å^3
• Polar Surface Area: 52.65 Å^2
• Rotatable Bonds: 6
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 2
• H Donor: 1
• Log P: 3.28
• LOG S: -4.24
• Polar Surface Area: 52.65 Å^2
• Rotatable Bonds: 6