4-{1-[(2E)-3-(4-methoxyphenyl)prop-2-en-1-yl]piperidin-3-yl}-5-methyl-2-[(oxolan-2-ylmethyl)sulfanyl]pyrimidine

• ChemBase ID: 436553
• Molecular Formular: C25H33N3O2S
• Molecular Mass: 439.61342
• Monoisotopic Mass: 439.22934831
• SMILES: c1(nc(ncc1C)SCC1OCCC1)C1CN(C/C=C/c2ccc(cc2)OC)CCC1
• Canonical SMILES: COc1ccc(cc1)/C=C/CN1CCCC(C1)c1nc(SCC2CCCO2)ncc1C
• InChI: InChI=1S/C25H33N3O2S/c1-19-16-26-25(31-18-23-8-5-15-30-23)27-24(19)21-7-4-14-28(17-21)13-3-6-20-9-11-22(29-2)12-10-20/h3,6,9-12,16,21,23H,4-5,7-8,13-15,17-18H2,1-2H3/b6-3+
• InChIKey: LCJKIRWXYIGIAU-ZZXKWVIFSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 4-{1-[(2E)-3-(4-methoxyphenyl)prop-2-en-1-yl]piperidin-3-yl}-5-methyl-2-[(oxolan-2-ylmethyl)sulfanyl]pyrimidine
• IUPAC Traditional name: 4-{1-[(2E)-3-(4-methoxyphenyl)prop-2-en-1-yl]piperidin-3-yl}-5-methyl-2-[(oxolan-2-ylmethyl)sulfanyl]pyrimidine
• Synonyms: 4-{1-[(2E)-3-(4-methoxyphenyl)-2-propen-1-yl]-3-piperidinyl}-5-methyl-2-[(tetrahydro-2-furanylmethyl)thio]pyrimidine

CALCULATED PROPERTIES

JChem

• H Acceptors: 5
• H Donor: 0
• LogD (pH = 5.5): 2.7105126
• LogD (pH = 7.4): 4.439475
• Log P: 4.9796844
• Molar Refractivity: 130.4845 cm^3
• Polarizability: 49.952232 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: 4.64
• LOG S: -5.91
• Polar Surface Area: 47.48 Å^2
• Rotatable Bonds: 7