2,6-dimethyl-4-{3-[2-methyl-5-(3-methylphenyl)pyrimidin-4-yl]piperidine-1-carbonyl}quinoline

• ChemBase ID: 398727
• Molecular Formular: C29H30N4O
• Molecular Mass: 450.5747
• Monoisotopic Mass: 450.2419616
• SMILES: C(=O)(c1c2c(nc(c1)C)ccc(c2)C)N1CC(c2c(c3cc(ccc3)C)cnc(n2)C)CCC1
• Canonical SMILES: Cc1cccc(c1)c1cnc(nc1C1CCCN(C1)C(=O)c1cc(C)nc2c1cc(C)cc2)C
• InChI: InChI=1S/C29H30N4O/c1-18-7-5-8-22(13-18)26-16-30-21(4)32-28(26)23-9-6-12-33(17-23)29(34)25-15-20(3)31-27-11-10-19(2)14-24(25)27/h5,7-8,10-11,13-16,23H,6,9,12,17H2,1-4H3
• InChIKey: GTAXKIBDLXJIDS-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 2,6-dimethyl-4-{3-[2-methyl-5-(3-methylphenyl)pyrimidin-4-yl]piperidine-1-carbonyl}quinoline
• IUPAC Traditional name: 2,6-dimethyl-4-{3-[2-methyl-5-(3-methylphenyl)pyrimidin-4-yl]piperidine-1-carbonyl}quinoline
• Synonyms: 2,6-dimethyl-4-({3-[2-methyl-5-(3-methylphenyl)-4-pyrimidinyl]-1-piperidinyl}carbonyl)quinoline

CALCULATED PROPERTIES

JChem

• H Acceptors: 4
• H Donor: 0
• LogD (pH = 5.5): 5.374534
• LogD (pH = 7.4): 5.3797274
• Log P: 5.379794
• Molar Refractivity: 136.1836 cm^3
• Polarizability: 54.16322 Å^3
• Polar Surface Area: 58.98 Å^2
• Rotatable Bonds: 3
• Lipinski's Rule of Five: false

供应商提供(Chembridge)

• H Acceptors: 4
• H Donor: 0
• Log P: 4.77
• LOG S: -7.73
• Polar Surface Area: 58.98 Å^2
• Rotatable Bonds: 3