4-{1-[3-(3-methylphenyl)benzoyl]piperidin-4-yl}pyrimidin-2-amine

• ChemBase ID: 417570
• Molecular Formular: C23H24N4O
• Molecular Mass: 372.46286
• Monoisotopic Mass: 372.19501141
• SMILES: C(=O)(N1CCC(c2nc(ncc2)N)CC1)c1cc(c2cc(ccc2)C)ccc1
• Canonical SMILES: Cc1cccc(c1)c1cccc(c1)C(=O)N1CCC(CC1)c1ccnc(n1)N
• InChI: InChI=1S/C23H24N4O/c1-16-4-2-5-18(14-16)19-6-3-7-20(15-19)22(28)27-12-9-17(10-13-27)21-8-11-25-23(24)26-21/h2-8,11,14-15,17H,9-10,12-13H2,1H3,(H2,24,25,26)
• InChIKey: MKUQPURTWOATEN-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 4-{1-[3-(3-methylphenyl)benzoyl]piperidin-4-yl}pyrimidin-2-amine
• IUPAC Traditional name: 4-{1-[3-(3-methylphenyl)benzoyl]piperidin-4-yl}pyrimidin-2-amine
• Synonyms: 4-{1-[(3'-methylbiphenyl-3-yl)carbonyl]piperidin-4-yl}pyrimidin-2-amine

CALCULATED PROPERTIES

JChem

• Acid pKa: 16.530277
• H Acceptors: 4
• H Donor: 1
• LogD (pH = 5.5): 3.7563765
• LogD (pH = 7.4): 3.75927
• Log P: 3.7593071
• Molar Refractivity: 112.8056 cm^3
• Polarizability: 43.320972 Å^3
• Polar Surface Area: 72.11 Å^2
• Rotatable Bonds: 3
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 3
• H Donor: 1
• Log P: 2.76
• LOG S: -4.27
• Polar Surface Area: 72.11 Å^2
• Rotatable Bonds: 3