5-fluoro-2-{3-[2-methyl-5-(3-methylphenyl)pyrimidin-4-yl]piperidine-1-carbonyl}-1H-indole

• ChemBase ID: 381633
• Molecular Formular: C26H25FN4O
• Molecular Mass: 428.5013032
• Monoisotopic Mass: 428.20123966
• SMILES: c1(C(=O)N2CC(c3c(c4cc(ccc4)C)cnc(n3)C)CCC2)[nH]c2c(c1)cc(cc2)F
• Canonical SMILES: Fc1ccc2c(c1)cc([nH]2)C(=O)N1CCCC(C1)c1nc(C)ncc1c1cccc(c1)C
• InChI: InChI=1S/C26H25FN4O/c1-16-5-3-6-18(11-16)22-14-28-17(2)29-25(22)19-7-4-10-31(15-19)26(32)24-13-20-12-21(27)8-9-23(20)30-24/h3,5-6,8-9,11-14,19,30H,4,7,10,15H2,1-2H3
• InChIKey: UFTOLAKDVBCJJU-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 5-fluoro-2-{3-[2-methyl-5-(3-methylphenyl)pyrimidin-4-yl]piperidine-1-carbonyl}-1H-indole
• IUPAC Traditional name: 5-fluoro-2-{3-[2-methyl-5-(3-methylphenyl)pyrimidin-4-yl]piperidine-1-carbonyl}-1H-indole
• Synonyms: 5-fluoro-2-({3-[2-methyl-5-(3-methylphenyl)-4-pyrimidinyl]-1-piperidinyl}carbonyl)-1H-indole

CALCULATED PROPERTIES

JChem

• Acid pKa: 12.40084
• H Acceptors: 3
• H Donor: 1
• LogD (pH = 5.5): 4.6667147
• LogD (pH = 7.4): 4.666835
• Log P: 4.66684
• Molar Refractivity: 123.81 cm^3
• Polarizability: 48.800915 Å^3
• Polar Surface Area: 61.88 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: 4.1
• LOG S: -7.52
• Polar Surface Area: 61.88 Å^2
• Rotatable Bonds: 3