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

• ChemBase ID: 850406
• Molecular Formular: C21H27N5O
• Molecular Mass: 365.47198
• Monoisotopic Mass: 365.22156051
• SMILES: N1(C(=O)CCc2cnccc2)CC(C2CCN(c3ncccn3)CC2)CC1
• Canonical SMILES: O=C(N1CCC(C1)C1CCN(CC1)c1ncccn1)CCc1cccnc1
• InChI: InChI=1S/C21H27N5O/c27-20(5-4-17-3-1-9-22-15-17)26-14-8-19(16-26)18-6-12-25(13-7-18)21-23-10-2-11-24-21/h1-3,9-11,15,18-19H,4-8,12-14,16H2
• InChIKey: WJNJIKUFPTXSHL-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 3-(pyridin-3-yl)-1-{3-[1-(pyrimidin-2-yl)piperidin-4-yl]pyrrolidin-1-yl}propan-1-one
• IUPAC Traditional name: 3-(pyridin-3-yl)-1-{3-[1-(pyrimidin-2-yl)piperidin-4-yl]pyrrolidin-1-yl}propan-1-one
• Synonyms: 2-(4-{1-[3-(3-pyridinyl)propanoyl]-3-pyrrolidinyl}-1-piperidinyl)pyrimidine

CALCULATED PROPERTIES

JChem

• H Acceptors: 5
• H Donor: 0
• LogD (pH = 5.5): 1.7759937
• LogD (pH = 7.4): 1.8688068
• Log P: 1.8701575
• Molar Refractivity: 106.2212 cm^3
• Polarizability: 40.222084 Å^3
• Polar Surface Area: 62.22 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: 1.0
• LOG S: -4.5
• Polar Surface Area: 62.22 Å^2
• Rotatable Bonds: 5