5-benzyl-4-[1-(3,4-dimethoxybenzenesulfonyl)piperidin-4-yl]-2-methylpyrimidine

• ChemBase ID: 497335
• Molecular Formular: C25H29N3O4S
• Molecular Mass: 467.58046
• Monoisotopic Mass: 467.18787742
• SMILES: S(=O)(=O)(N1CCC(c2c(cnc(n2)C)Cc2ccccc2)CC1)c1cc(c(cc1)OC)OC
• Canonical SMILES: COc1cc(ccc1OC)S(=O)(=O)N1CCC(CC1)c1nc(C)ncc1Cc1ccccc1
• InChI: InChI=1S/C25H29N3O4S/c1-18-26-17-21(15-19-7-5-4-6-8-19)25(27-18)20-11-13-28(14-12-20)33(29,30)22-9-10-23(31-2)24(16-22)32-3/h4-10,16-17,20H,11-15H2,1-3H3
• InChIKey: TZELSWXMEDLNMP-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 5-benzyl-4-[1-(3,4-dimethoxybenzenesulfonyl)piperidin-4-yl]-2-methylpyrimidine
• IUPAC Traditional name: 5-benzyl-4-[1-(3,4-dimethoxybenzenesulfonyl)piperidin-4-yl]-2-methylpyrimidine
• Synonyms: 5-benzyl-4-{1-[(3,4-dimethoxyphenyl)sulfonyl]-4-piperidinyl}-2-methylpyrimidine

CALCULATED PROPERTIES

JChem

• H Acceptors: 6
• H Donor: 0
• LogD (pH = 5.5): 3.799933
• LogD (pH = 7.4): 3.8000715
• Log P: 3.8000731
• Molar Refractivity: 128.3493 cm^3
• Polarizability: 50.046936 Å^3
• Polar Surface Area: 81.62 Å^2
• Rotatable Bonds: 6
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 7
• H Donor: 0
• Log P: 3.87
• LOG S: -4.96
• Polar Surface Area: 81.62 Å^2
• Rotatable Bonds: 4