3-{[(1-{5H,6H,7H-cyclopenta[d]pyrimidin-4-yl}piperidin-3-yl)oxy]methyl}pyridine

• ChemBase ID: 619549
• Molecular Formular: C18H22N4O
• Molecular Mass: 310.39348
• Monoisotopic Mass: 310.17936134
• SMILES: c1(N2CC(OCc3cnccc3)CCC2)c2c(ncn1)CCC2
• Canonical SMILES: c1ccc(cn1)COC1CCCN(C1)c1ncnc2c1CCC2
• InChI: InChI=1S/C18H22N4O/c1-6-16-17(7-1)20-13-21-18(16)22-9-3-5-15(11-22)23-12-14-4-2-8-19-10-14/h2,4,8,10,13,15H,1,3,5-7,9,11-12H2
• InChIKey: MGKKCSNLJRTXCS-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 3-{[(1-{5H,6H,7H-cyclopenta[d]pyrimidin-4-yl}piperidin-3-yl)oxy]methyl}pyridine
• IUPAC Traditional name: 3-{[(1-{5H,6H,7H-cyclopenta[d]pyrimidin-4-yl}piperidin-3-yl)oxy]methyl}pyridine
• Synonyms: 4-[3-(3-pyridinylmethoxy)-1-piperidinyl]-6,7-dihydro-5H-cyclopenta[d]pyrimidine

CALCULATED PROPERTIES

JChem

• H Acceptors: 5
• H Donor: 0
• LogD (pH = 5.5): 2.1871953
• LogD (pH = 7.4): 2.5526276
• Log P: 2.5592282
• Molar Refractivity: 90.6322 cm^3
• Polarizability: 34.016804 Å^3
• Polar Surface Area: 51.14 Å^2
• Rotatable Bonds: 4
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 4
• H Donor: 0
• Log P: 1.83
• LOG S: -1.73
• Polar Surface Area: 51.14 Å^2
• Rotatable Bonds: 4