1-{5H,6H,7H-cyclopenta[d]pyrimidin-4-yl}-3-(3-methoxypropyl)piperidine

• ChemBase ID: 500203
• Molecular Formular: C16H25N3O
• Molecular Mass: 275.3892
• Monoisotopic Mass: 275.19976244
• SMILES: c1(N2CC(CCC2)CCCOC)c2c(ncn1)CCC2
• Canonical SMILES: COCCCC1CCCN(C1)c1ncnc2c1CCC2
• InChI: InChI=1S/C16H25N3O/c1-20-10-4-6-13-5-3-9-19(11-13)16-14-7-2-8-15(14)17-12-18-16/h12-13H,2-11H2,1H3
• InChIKey: KPXBEOYBAWGHAH-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

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

CALCULATED PROPERTIES

JChem

• H Acceptors: 4
• H Donor: 0
• LogD (pH = 5.5): 2.6223557
• LogD (pH = 7.4): 2.9387095
• Log P: 2.9447625
• Molar Refractivity: 82.4173 cm^3
• Polarizability: 30.849998 Å^3
• Polar Surface Area: 38.25 Å^2
• Rotatable Bonds: 5
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 3
• H Donor: 0
• Log P: 2.54
• LOG S: -3.38
• Polar Surface Area: 38.25 Å^2
• Rotatable Bonds: 5