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

• ChemBase ID: 547507
• Molecular Formular: C21H29N3O2
• Molecular Mass: 355.47386
• Monoisotopic Mass: 355.22597718
• SMILES: c1(c2c(OC)cccc2)ncc(CN2C(CCCOC)CCCC2)cn1
• Canonical SMILES: COCCCC1CCCCN1Cc1cnc(nc1)c1ccccc1OC
• InChI: InChI=1S/C21H29N3O2/c1-25-13-7-9-18-8-5-6-12-24(18)16-17-14-22-21(23-15-17)19-10-3-4-11-20(19)26-2/h3-4,10-11,14-15,18H,5-9,12-13,16H2,1-2H3
• InChIKey: VWEKCOLSOPFPND-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

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

CALCULATED PROPERTIES

JChem

• H Acceptors: 5
• H Donor: 0
• LogD (pH = 5.5): 0.19728631
• LogD (pH = 7.4): 1.8800606
• Log P: 3.4195154
• Molar Refractivity: 115.505 cm^3
• Polarizability: 41.251812 Å^3
• Polar Surface Area: 47.48 Å^2
• Rotatable Bonds: 8
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 5
• H Donor: 0
• Log P: 2.94
• LOG S: -3.29
• Polar Surface Area: 47.48 Å^2
• Rotatable Bonds: 8