N-(3,4-dimethylphenyl)-1-(quinoline-2-carbonyl)piperidin-3-amine

• ChemBase ID: 528235
• Molecular Formular: C23H25N3O
• Molecular Mass: 359.4641
• Monoisotopic Mass: 359.19976244
• SMILES: N1(C(=O)c2nc3c(cc2)cccc3)CC(Nc2cc(c(cc2)C)C)CCC1
• Canonical SMILES: O=C(c1ccc2c(n1)cccc2)N1CCCC(C1)Nc1ccc(c(c1)C)C
• InChI: InChI=1S/C23H25N3O/c1-16-9-11-19(14-17(16)2)24-20-7-5-13-26(15-20)23(27)22-12-10-18-6-3-4-8-21(18)25-22/h3-4,6,8-12,14,20,24H,5,7,13,15H2,1-2H3
• InChIKey: FDUCONKQGAFDBC-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: N-(3,4-dimethylphenyl)-1-(quinoline-2-carbonyl)piperidin-3-amine
• IUPAC Traditional name: N-(3,4-dimethylphenyl)-1-(quinoline-2-carbonyl)piperidin-3-amine
• Synonyms: N-(3,4-dimethylphenyl)-1-(2-quinolinylcarbonyl)-3-piperidinamine

CALCULATED PROPERTIES

JChem

• H Acceptors: 3
• H Donor: 1
• LogD (pH = 5.5): 4.4320793
• LogD (pH = 7.4): 4.579405
• Log P: 4.5816493
• Molar Refractivity: 110.0555 cm^3
• Polarizability: 42.57248 Å^3
• Polar Surface Area: 45.23 Å^2
• Rotatable Bonds: 3
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 2
• H Donor: 1
• Log P: 4.23
• LOG S: -5.54
• Polar Surface Area: 45.23 Å^2
• Rotatable Bonds: 3