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

• ChemBase ID: 404516
• Molecular Formular: C28H32N4O
• Molecular Mass: 440.57988
• Monoisotopic Mass: 440.25761166
• SMILES: n1c(c(c2c(C)cccc2)cnc1c1cnccc1)C1CCN(C(=O)CC2CCCC2)CC1
• Canonical SMILES: O=C(N1CCC(CC1)c1nc(ncc1c1ccccc1C)c1cccnc1)CC1CCCC1
• InChI: InChI=1S/C28H32N4O/c1-20-7-2-5-11-24(20)25-19-30-28(23-10-6-14-29-18-23)31-27(25)22-12-15-32(16-13-22)26(33)17-21-8-3-4-9-21/h2,5-7,10-11,14,18-19,21-22H,3-4,8-9,12-13,15-17H2,1H3
• InChIKey: KDSJFMWSWKHUNL-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

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

CALCULATED PROPERTIES

JChem

• H Acceptors: 4
• H Donor: 0
• LogD (pH = 5.5): 4.9975166
• LogD (pH = 7.4): 5.0061197
• Log P: 5.0062304
• Molar Refractivity: 141.9192 cm^3
• Polarizability: 52.55022 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: 3.52
• LOG S: -6.39
• Polar Surface Area: 58.98 Å^2
• Rotatable Bonds: 5