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

• ChemBase ID: 395918
• Molecular Formular: C29H34N4O
• Molecular Mass: 454.60646
• Monoisotopic Mass: 454.27326173
• SMILES: n1c(c(c2c(C)cccc2)cnc1c1cnccc1)C1CCN(C(=O)CCC2CCCC2)CC1
• Canonical SMILES: O=C(N1CCC(CC1)c1nc(ncc1c1ccccc1C)c1cccnc1)CCC1CCCC1
• InChI: InChI=1S/C29H34N4O/c1-21-7-2-5-11-25(21)26-20-31-29(24-10-6-16-30-19-24)32-28(26)23-14-17-33(18-15-23)27(34)13-12-22-8-3-4-9-22/h2,5-7,10-11,16,19-20,22-23H,3-4,8-9,12-15,17-18H2,1H3
• InChIKey: ASKKWIABWHKLTB-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

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

CALCULATED PROPERTIES

JChem

• H Acceptors: 4
• H Donor: 0
• LogD (pH = 5.5): 5.417756
• LogD (pH = 7.4): 5.4263587
• Log P: 5.42647
• Molar Refractivity: 146.5202 cm^3
• Polarizability: 54.396687 Å^3
• Polar Surface Area: 58.98 Å^2
• Rotatable Bonds: 6
• Lipinski's Rule of Five: false

供应商提供(Chembridge)

• H Acceptors: 4
• H Donor: 0
• Log P: 4.05
• LOG S: -6.64
• Polar Surface Area: 58.98 Å^2
• Rotatable Bonds: 6