2-(methoxymethyl)-5-[(3-methyl-3-phenylpiperidin-1-yl)methyl]pyrimidine

• ChemBase ID: 629333
• Molecular Formular: C19H25N3O
• Molecular Mass: 311.4213
• Monoisotopic Mass: 311.19976244
• SMILES: N1(CC(c2ccccc2)(CCC1)C)Cc1cnc(nc1)COC
• Canonical SMILES: COCc1ncc(cn1)CN1CCCC(C1)(C)c1ccccc1
• InChI: InChI=1S/C19H25N3O/c1-19(17-7-4-3-5-8-17)9-6-10-22(15-19)13-16-11-20-18(14-23-2)21-12-16/h3-5,7-8,11-12H,6,9-10,13-15H2,1-2H3
• InChIKey: HAMUPKPNECLLBP-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 2-(methoxymethyl)-5-[(3-methyl-3-phenylpiperidin-1-yl)methyl]pyrimidine
• IUPAC Traditional name: 2-(methoxymethyl)-5-[(3-methyl-3-phenylpiperidin-1-yl)methyl]pyrimidine
• Synonyms: 2-(methoxymethyl)-5-[(3-methyl-3-phenylpiperidin-1-yl)methyl]pyrimidine

CALCULATED PROPERTIES

JChem

• H Acceptors: 4
• H Donor: 0
• LogD (pH = 5.5): 0.21304457
• LogD (pH = 7.4): 2.001919
• Log P: 3.0246477
• Molar Refractivity: 93.4495 cm^3
• Polarizability: 36.124092 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: 2.37
• LOG S: -2.47
• Polar Surface Area: 38.25 Å^2
• Rotatable Bonds: 5