2-(cyclohex-1-en-1-yl)-1-{4-[5-(3-methylphenyl)-2-(pyridin-4-yl)pyrimidin-4-yl]piperidin-1-yl}ethan-1-one

• ChemBase ID: 428280
• Molecular Formular: C29H32N4O
• Molecular Mass: 452.59058
• Monoisotopic Mass: 452.25761166
• SMILES: n1c(c(c2cc(ccc2)C)cnc1c1ccncc1)C1CCN(C(=O)CC2=CCCCC2)CC1
• Canonical SMILES: Cc1cccc(c1)c1cnc(nc1C1CCN(CC1)C(=O)CC1=CCCCC1)c1ccncc1
• InChI: InChI=1S/C29H32N4O/c1-21-6-5-9-25(18-21)26-20-31-29(24-10-14-30-15-11-24)32-28(26)23-12-16-33(17-13-23)27(34)19-22-7-3-2-4-8-22/h5-7,9-11,14-15,18,20,23H,2-4,8,12-13,16-17,19H2,1H3
• InChIKey: GCFJJTIWCGAHSE-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 2-(cyclohex-1-en-1-yl)-1-{4-[5-(3-methylphenyl)-2-(pyridin-4-yl)pyrimidin-4-yl]piperidin-1-yl}ethan-1-one
• IUPAC Traditional name: 2-(cyclohex-1-en-1-yl)-1-{4-[5-(3-methylphenyl)-2-(pyridin-4-yl)pyrimidin-4-yl]piperidin-1-yl}ethanone
• Synonyms: 4-[1-(1-cyclohexen-1-ylacetyl)-4-piperidinyl]-5-(3-methylphenyl)-2-(4-pyridinyl)pyrimidine

CALCULATED PROPERTIES

JChem

• H Acceptors: 4
• H Donor: 0
• LogD (pH = 5.5): 5.052171
• LogD (pH = 7.4): 5.054755
• Log P: 5.054788
• Molar Refractivity: 147.3702 cm^3
• Polarizability: 54.16093 Å^3
• Polar Surface Area: 58.98 Å^2
• Rotatable Bonds: 5
• Lipinski's Rule of Five: false

供应商提供(Chembridge)

• H Acceptors: 4
• H Donor: 0
• Log P: 4.1
• LOG S: -7.05
• Polar Surface Area: 58.98 Å^2
• Rotatable Bonds: 5