2-(4-methoxyphenyl)-5-{[4-(5-methyl-1,2,4-oxadiazol-3-yl)piperidin-1-yl]methyl}pyrimidine

• ChemBase ID: 577898
• Molecular Formular: C20H23N5O2
• Molecular Mass: 365.42892
• Monoisotopic Mass: 365.185175
• SMILES: n1c(noc1C)C1CCN(Cc2cnc(nc2)c2ccc(cc2)OC)CC1
• Canonical SMILES: COc1ccc(cc1)c1ncc(cn1)CN1CCC(CC1)c1noc(n1)C
• InChI: InChI=1S/C20H23N5O2/c1-14-23-20(24-27-14)17-7-9-25(10-8-17)13-15-11-21-19(22-12-15)16-3-5-18(26-2)6-4-16/h3-6,11-12,17H,7-10,13H2,1-2H3
• InChIKey: YCTCQRYUYOHMAV-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 2-(4-methoxyphenyl)-5-{[4-(5-methyl-1,2,4-oxadiazol-3-yl)piperidin-1-yl]methyl}pyrimidine
• IUPAC Traditional name: 2-(4-methoxyphenyl)-5-{[4-(5-methyl-1,2,4-oxadiazol-3-yl)piperidin-1-yl]methyl}pyrimidine
• Synonyms: 2-(4-methoxyphenyl)-5-{[4-(5-methyl-1,2,4-oxadiazol-3-yl)piperidin-1-yl]methyl}pyrimidine

CALCULATED PROPERTIES

JChem

• H Acceptors: 6
• H Donor: 0
• LogD (pH = 5.5): 0.7463107
• LogD (pH = 7.4): 2.4459004
• Log P: 2.8973908
• Molar Refractivity: 114.6167 cm^3
• Polarizability: 39.558613 Å^3
• Polar Surface Area: 77.17 Å^2
• Rotatable Bonds: 5
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 7
• H Donor: 0
• Log P: 2.06
• LOG S: -2.62
• Polar Surface Area: 77.17 Å^2
• Rotatable Bonds: 5