2-cyclohexyl-5-{[3-(pyridin-3-ylmethoxy)piperidin-1-yl]methyl}pyrimidine

• ChemBase ID: 512616
• Molecular Formular: C22H30N4O
• Molecular Mass: 366.4998
• Monoisotopic Mass: 366.2419616
• SMILES: c1(ncc(CN2CC(OCc3cnccc3)CCC2)cn1)C1CCCCC1
• Canonical SMILES: C1CCC(CC1)c1ncc(cn1)CN1CCCC(C1)OCc1cccnc1
• InChI: InChI=1S/C22H30N4O/c1-2-7-20(8-3-1)22-24-13-19(14-25-22)15-26-11-5-9-21(16-26)27-17-18-6-4-10-23-12-18/h4,6,10,12-14,20-21H,1-3,5,7-9,11,15-17H2
• InChIKey: NTRABERHXTZCII-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 2-cyclohexyl-5-{[3-(pyridin-3-ylmethoxy)piperidin-1-yl]methyl}pyrimidine
• IUPAC Traditional name: 2-cyclohexyl-5-{[3-(pyridin-3-ylmethoxy)piperidin-1-yl]methyl}pyrimidine
• Synonyms: 2-cyclohexyl-5-{[3-(3-pyridinylmethoxy)-1-piperidinyl]methyl}pyrimidine

CALCULATED PROPERTIES

JChem

• H Acceptors: 5
• H Donor: 0
• LogD (pH = 5.5): 1.2444686
• LogD (pH = 7.4): 2.918797
• Log P: 3.2714102
• Molar Refractivity: 107.802 cm^3
• Polarizability: 41.85448 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: 2.27
• LOG S: -1.5
• Polar Surface Area: 51.14 Å^2
• Rotatable Bonds: 6