2-phenyl-1-(4-{5-[(1E)-prop-1-en-1-yl]-2-(pyridin-3-yl)pyrimidin-4-yl}piperidin-1-yl)ethan-1-one

• ChemBase ID: 340735
• Molecular Formular: C25H26N4O
• Molecular Mass: 398.50014
• Monoisotopic Mass: 398.21066147
• SMILES: n1c(ncc(c1C1CCN(C(=O)Cc2ccccc2)CC1)/C=C/C)c1cnccc1
• Canonical SMILES: C/C=C/c1cnc(nc1C1CCN(CC1)C(=O)Cc1ccccc1)c1cccnc1
• InChI: InChI=1S/C25H26N4O/c1-2-7-21-18-27-25(22-10-6-13-26-17-22)28-24(21)20-11-14-29(15-12-20)23(30)16-19-8-4-3-5-9-19/h2-10,13,17-18,20H,11-12,14-16H2,1H3/b7-2+
• InChIKey: UZLCWXNRVUAENY-FARCUNLSSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 2-phenyl-1-(4-{5-[(1E)-prop-1-en-1-yl]-2-(pyridin-3-yl)pyrimidin-4-yl}piperidin-1-yl)ethan-1-one
• IUPAC Traditional name: 2-phenyl-1-(4-{5-[(1E)-prop-1-en-1-yl]-2-(pyridin-3-yl)pyrimidin-4-yl}piperidin-1-yl)ethanone
• Synonyms: 4-[1-(phenylacetyl)-4-piperidinyl]-5-[(1E)-1-propen-1-yl]-2-(3-pyridinyl)pyrimidine

CALCULATED PROPERTIES

JChem

• H Acceptors: 4
• H Donor: 0
• LogD (pH = 5.5): 4.1068506
• LogD (pH = 7.4): 4.115537
• Log P: 4.1156497
• Molar Refractivity: 130.6472 cm^3
• Polarizability: 46.271885 Å^3
• Polar Surface Area: 58.98 Å^2
• Rotatable Bonds: 5
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 4
• H Donor: 0
• Log P: 4.64
• LOG S: -5.64
• Polar Surface Area: 58.98 Å^2
• Rotatable Bonds: 5