2-ethyl-4-{[3-(pyridin-3-ylmethoxy)piperidin-1-yl]methyl}pyrimidine

• ChemBase ID: 849187
• Molecular Formular: C18H24N4O
• Molecular Mass: 312.40936
• Monoisotopic Mass: 312.19501141
• SMILES: N1(Cc2nc(ncc2)CC)CC(OCc2cnccc2)CCC1
• Canonical SMILES: CCc1nccc(n1)CN1CCCC(C1)OCc1cccnc1
• InChI: InChI=1S/C18H24N4O/c1-2-18-20-9-7-16(21-18)12-22-10-4-6-17(13-22)23-14-15-5-3-8-19-11-15/h3,5,7-9,11,17H,2,4,6,10,12-14H2,1H3
• InChIKey: QEZHQVPAWKNUCZ-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 2-ethyl-4-{[3-(pyridin-3-ylmethoxy)piperidin-1-yl]methyl}pyrimidine
• IUPAC Traditional name: 2-ethyl-4-{[3-(pyridin-3-ylmethoxy)piperidin-1-yl]methyl}pyrimidine
• Synonyms: 2-ethyl-4-{[3-(pyridin-3-ylmethoxy)piperidin-1-yl]methyl}pyrimidine

CALCULATED PROPERTIES

JChem

• H Acceptors: 5
• H Donor: 0
• LogD (pH = 5.5): 0.6630166
• LogD (pH = 7.4): 1.9861921
• Log P: 2.103576
• Molar Refractivity: 90.7045 cm^3
• Polarizability: 35.21405 Å^3
• Polar Surface Area: 51.14 Å^2
• Rotatable Bonds: 6
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 5
• H Donor: 0
• Log P: 0.74
• LOG S: 0.2
• Polar Surface Area: 51.14 Å^2
• Rotatable Bonds: 6