2-(methoxymethyl)-5-{[3-(2-methylphenyl)piperidin-1-yl]methyl}pyrimidine

• ChemBase ID: 707636
• Molecular Formular: C19H25N3O
• Molecular Mass: 311.4213
• Monoisotopic Mass: 311.19976244
• SMILES: N1(CC(c2c(C)cccc2)CCC1)Cc1cnc(nc1)COC
• Canonical SMILES: COCc1ncc(cn1)CN1CCCC(C1)c1ccccc1C
• InChI: InChI=1S/C19H25N3O/c1-15-6-3-4-8-18(15)17-7-5-9-22(13-17)12-16-10-20-19(14-23-2)21-11-16/h3-4,6,8,10-11,17H,5,7,9,12-14H2,1-2H3
• InChIKey: CUZMACPUBZNXOK-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 2-(methoxymethyl)-5-{[3-(2-methylphenyl)piperidin-1-yl]methyl}pyrimidine
• IUPAC Traditional name: 2-(methoxymethyl)-5-{[3-(2-methylphenyl)piperidin-1-yl]methyl}pyrimidine
• Synonyms: 2-(methoxymethyl)-5-{[3-(2-methylphenyl)-1-piperidinyl]methyl}pyrimidine

CALCULATED PROPERTIES

JChem

• H Acceptors: 4
• H Donor: 0
• LogD (pH = 5.5): 0.09727994
• LogD (pH = 7.4): 1.8623964
• Log P: 3.0903015
• Molar Refractivity: 94.0926 cm^3
• Polarizability: 36.046013 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: 4
• H Donor: 0
• Log P: 2.29
• LOG S: -2.42
• Polar Surface Area: 38.25 Å^2
• Rotatable Bonds: 5