dimethyl({4-[1-(quinoline-8-carbonyl)piperidin-2-yl]phenyl}methyl)amine

• ChemBase ID: 522726
• Molecular Formular: C24H27N3O
• Molecular Mass: 373.49068
• Monoisotopic Mass: 373.2154125
• SMILES: C(=O)(N1C(c2ccc(CN(C)C)cc2)CCCC1)c1c2ncccc2ccc1
• Canonical SMILES: CN(Cc1ccc(cc1)C1CCCCN1C(=O)c1cccc2c1nccc2)C
• InChI: InChI=1S/C24H27N3O/c1-26(2)17-18-11-13-19(14-12-18)22-10-3-4-16-27(22)24(28)21-9-5-7-20-8-6-15-25-23(20)21/h5-9,11-15,22H,3-4,10,16-17H2,1-2H3
• InChIKey: DXTHQNRORSBOGL-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: dimethyl({4-[1-(quinoline-8-carbonyl)piperidin-2-yl]phenyl}methyl)amine
• IUPAC Traditional name: dimethyl({4-[1-(quinoline-8-carbonyl)piperidin-2-yl]phenyl}methyl)amine
• Synonyms: N,N-dimethyl-1-{4-[1-(8-quinolinylcarbonyl)-2-piperidinyl]phenyl}methanamine

CALCULATED PROPERTIES

供应商提供(Chembridge)

• Rotatable Bonds: 4
• H Acceptors: 3
• H Donor: 0
• Log P: 1.87
• LOG S: -3.52
• Polar Surface Area: 36.44 Å^2

JChem

• Lipinski's Rule of Five: true
• H Acceptors: 3
• H Donor: 0
• LogD (pH = 5.5): 0.8466981
• LogD (pH = 7.4): 2.4781919
• Log P: 4.004896
• Molar Refractivity: 113.8186 cm^3
• Polarizability: 44.969986 Å^3
• Polar Surface Area: 36.44 Å^2
• Rotatable Bonds: 4