5-benzyl-2-methyl-4-{1-[(E)-2-phenylethenesulfonyl]piperidin-4-yl}pyrimidine

• ChemBase ID: 542114
• Molecular Formular: C25H27N3O2S
• Molecular Mass: 433.56578
• Monoisotopic Mass: 433.18239812
• SMILES: S(=O)(=O)(N1CCC(c2c(cnc(n2)C)Cc2ccccc2)CC1)/C=C/c1ccccc1
• Canonical SMILES: Cc1ncc(c(n1)C1CCN(CC1)S(=O)(=O)/C=C/c1ccccc1)Cc1ccccc1
• InChI: InChI=1S/C25H27N3O2S/c1-20-26-19-24(18-22-10-6-3-7-11-22)25(27-20)23-12-15-28(16-13-23)31(29,30)17-14-21-8-4-2-5-9-21/h2-11,14,17,19,23H,12-13,15-16,18H2,1H3/b17-14+
• InChIKey: WEJBNESTHRHEAY-SAPNQHFASA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 5-benzyl-2-methyl-4-{1-[(E)-2-phenylethenesulfonyl]piperidin-4-yl}pyrimidine
• IUPAC Traditional name: 5-benzyl-2-methyl-4-{1-[(E)-2-phenylethenesulfonyl]piperidin-4-yl}pyrimidine
• Synonyms: 5-benzyl-2-methyl-4-(1-{[(E)-2-phenylvinyl]sulfonyl}-4-piperidinyl)pyrimidine

CALCULATED PROPERTIES

JChem

• H Acceptors: 4
• H Donor: 0
• LogD (pH = 5.5): 4.5990915
• LogD (pH = 7.4): 4.599231
• Log P: 4.5992327
• Molar Refractivity: 125.1994 cm^3
• Polarizability: 48.559944 Å^3
• Polar Surface Area: 63.16 Å^2
• Rotatable Bonds: 5
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 5
• H Donor: 0
• Log P: 4.48
• LOG S: -5.96
• Polar Surface Area: 63.16 Å^2
• Rotatable Bonds: 5