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

• ChemBase ID: 317340
• Molecular Formular: C29H25N5O
• Molecular Mass: 459.5417
• Monoisotopic Mass: 459.20591045
• SMILES: n1c(c(cnc1c1cnccc1)c1ccccc1)C1CCN(C(=O)c2cc3[nH]ccc3cc2)CC1
• Canonical SMILES: O=C(c1ccc2c(c1)[nH]cc2)N1CCC(CC1)c1nc(ncc1c1ccccc1)c1cccnc1
• InChI: InChI=1S/C29H25N5O/c35-29(23-9-8-21-10-14-31-26(21)17-23)34-15-11-22(12-16-34)27-25(20-5-2-1-3-6-20)19-32-28(33-27)24-7-4-13-30-18-24/h1-10,13-14,17-19,22,31H,11-12,15-16H2
• InChIKey: FQASLYFXRJBXHV-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

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

CALCULATED PROPERTIES

JChem

• Rotatable Bonds: 4
• Lipinski's Rule of Five: true
• Acid pKa: 15.057131
• H Acceptors: 4
• H Donor: 1
• LogD (pH = 5.5): 4.59935
• LogD (pH = 7.4): 4.607957
• Log P: 4.608068
• Molar Refractivity: 147.4587 cm^3
• Polarizability: 55.09911 Å^3
• Polar Surface Area: 74.77 Å^2

供应商提供(Chembridge)

• Rotatable Bonds: 4
• H Acceptors: 4
• H Donor: 1
• Log P: 3.35
• LOG S: -7.46
• Polar Surface Area: 74.77 Å^2