6-{3-[5-phenyl-2-(pyridin-4-yl)pyrimidin-4-yl]piperidine-1-carbonyl}-1H-indole

• ChemBase ID: 857462
• Molecular Formular: C29H25N5O
• Molecular Mass: 459.5417
• Monoisotopic Mass: 459.20591045
• SMILES: n1c(c(cnc1c1ccncc1)c1ccccc1)C1CN(C(=O)c2cc3[nH]ccc3cc2)CCC1
• Canonical SMILES: O=C(c1ccc2c(c1)[nH]cc2)N1CCCC(C1)c1nc(ncc1c1ccccc1)c1ccncc1
• InChI: InChI=1S/C29H25N5O/c35-29(23-9-8-21-12-15-31-26(21)17-23)34-16-4-7-24(19-34)27-25(20-5-2-1-3-6-20)18-32-28(33-27)22-10-13-30-14-11-22/h1-3,5-6,8-15,17-18,24,31H,4,7,16,19H2
• InChIKey: AYSBHVZJNZOIHL-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 6-{3-[5-phenyl-2-(pyridin-4-yl)pyrimidin-4-yl]piperidine-1-carbonyl}-1H-indole
• IUPAC Traditional name: 6-{3-[5-phenyl-2-(pyridin-4-yl)pyrimidin-4-yl]piperidine-1-carbonyl}-1H-indole
• Synonyms: 6-({3-[5-phenyl-2-(4-pyridinyl)-4-pyrimidinyl]-1-piperidinyl}carbonyl)-1H-indole

CALCULATED PROPERTIES

JChem

• Acid pKa: 15.056652
• H Acceptors: 4
• H Donor: 1
• LogD (pH = 5.5): 4.751391
• LogD (pH = 7.4): 4.7539744
• Log P: 4.754008
• Molar Refractivity: 147.3047 cm^3
• Polarizability: 55.09691 Å^3
• Polar Surface Area: 74.77 Å^2
• Rotatable Bonds: 4
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 4
• H Donor: 1
• Log P: 3.5
• LOG S: -7.47
• Polar Surface Area: 74.77 Å^2
• Rotatable Bonds: 4