2-[4-(pyridin-2-ylmethoxy)piperidin-1-yl]-4-(pyridin-3-yl)pyrimidine

• ChemBase ID: 618708
• Molecular Formular: C20H21N5O
• Molecular Mass: 347.41364
• Monoisotopic Mass: 347.17461032
• SMILES: c1(nc(c2cnccc2)ccn1)N1CCC(CC1)OCc1ncccc1
• Canonical SMILES: c1ccc(nc1)COC1CCN(CC1)c1nccc(n1)c1cccnc1
• InChI: InChI=1S/C20H21N5O/c1-2-10-22-17(5-1)15-26-18-7-12-25(13-8-18)20-23-11-6-19(24-20)16-4-3-9-21-14-16/h1-6,9-11,14,18H,7-8,12-13,15H2
• InChIKey: TZHSSZDBWVURHJ-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 2-[4-(pyridin-2-ylmethoxy)piperidin-1-yl]-4-(pyridin-3-yl)pyrimidine
• IUPAC Traditional name: 2-[4-(pyridin-2-ylmethoxy)piperidin-1-yl]-4-(pyridin-3-yl)pyrimidine
• Synonyms: 4-(3-pyridinyl)-2-[4-(2-pyridinylmethoxy)-1-piperidinyl]pyrimidine

CALCULATED PROPERTIES

JChem

• H Acceptors: 6
• H Donor: 0
• LogD (pH = 5.5): 2.1682377
• LogD (pH = 7.4): 2.2009993
• Log P: 2.2014272
• Molar Refractivity: 100.1132 cm^3
• Polarizability: 39.44794 Å^3
• Polar Surface Area: 64.03 Å^2
• Rotatable Bonds: 5
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 5
• H Donor: 0
• Log P: 2.42
• LOG S: -2.65
• Polar Surface Area: 64.03 Å^2
• Rotatable Bonds: 5