3-(3,4-dimethoxyphenyl)-1-{3-[2-methyl-5-(3-methylphenyl)pyrimidin-4-yl]piperidin-1-yl}propan-1-one

• ChemBase ID: 408821
• Molecular Formular: C28H33N3O3
• Molecular Mass: 459.57992
• Monoisotopic Mass: 459.25219193
• SMILES: c1(c(c2cc(ccc2)C)cnc(n1)C)C1CN(C(=O)CCc2cc(c(cc2)OC)OC)CCC1
• Canonical SMILES: COc1cc(CCC(=O)N2CCCC(C2)c2nc(C)ncc2c2cccc(c2)C)ccc1OC
• InChI: InChI=1S/C28H33N3O3/c1-19-7-5-8-22(15-19)24-17-29-20(2)30-28(24)23-9-6-14-31(18-23)27(32)13-11-21-10-12-25(33-3)26(16-21)34-4/h5,7-8,10,12,15-17,23H,6,9,11,13-14,18H2,1-4H3
• InChIKey: OFDCXGVOXWWGNB-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 3-(3,4-dimethoxyphenyl)-1-{3-[2-methyl-5-(3-methylphenyl)pyrimidin-4-yl]piperidin-1-yl}propan-1-one
• IUPAC Traditional name: 3-(3,4-dimethoxyphenyl)-1-{3-[2-methyl-5-(3-methylphenyl)pyrimidin-4-yl]piperidin-1-yl}propan-1-one
• Synonyms: 4-{1-[3-(3,4-dimethoxyphenyl)propanoyl]-3-piperidinyl}-2-methyl-5-(3-methylphenyl)pyrimidine

CALCULATED PROPERTIES

JChem

• H Acceptors: 5
• H Donor: 0
• LogD (pH = 5.5): 4.629476
• LogD (pH = 7.4): 4.6296005
• Log P: 4.629602
• Molar Refractivity: 134.2084 cm^3
• Polarizability: 52.875305 Å^3
• Polar Surface Area: 64.55 Å^2
• Rotatable Bonds: 7
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 5
• H Donor: 0
• Log P: 3.42
• LOG S: -6.25
• Polar Surface Area: 64.55 Å^2
• Rotatable Bonds: 5