4-[1-(4-chlorobenzoyl)piperidin-3-yl]-2-methyl-5-(3-methylphenyl)pyrimidine

• ChemBase ID: 375383
• Molecular Formular: C24H24ClN3O
• Molecular Mass: 405.91986
• Monoisotopic Mass: 405.16079008
• SMILES: N1(C(=O)c2ccc(cc2)Cl)CC(c2c(c3cc(ccc3)C)cnc(n2)C)CCC1
• Canonical SMILES: Clc1ccc(cc1)C(=O)N1CCCC(C1)c1nc(C)ncc1c1cccc(c1)C
• InChI: InChI=1S/C24H24ClN3O/c1-16-5-3-6-19(13-16)22-14-26-17(2)27-23(22)20-7-4-12-28(15-20)24(29)18-8-10-21(25)11-9-18/h3,5-6,8-11,13-14,20H,4,7,12,15H2,1-2H3
• InChIKey: DQKYSKWLEPHJDC-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 4-[1-(4-chlorobenzoyl)piperidin-3-yl]-2-methyl-5-(3-methylphenyl)pyrimidine
• IUPAC Traditional name: 4-[1-(4-chlorobenzoyl)piperidin-3-yl]-2-methyl-5-(3-methylphenyl)pyrimidine
• Synonyms: 4-[1-(4-chlorobenzoyl)-3-piperidinyl]-2-methyl-5-(3-methylphenyl)pyrimidine

CALCULATED PROPERTIES

JChem

• H Acceptors: 3
• H Donor: 0
• LogD (pH = 5.5): 5.0891056
• LogD (pH = 7.4): 5.0892296
• Log P: 5.0892315
• Molar Refractivity: 117.4344 cm^3
• Polarizability: 45.797947 Å^3
• Polar Surface Area: 46.09 Å^2
• Rotatable Bonds: 3
• Lipinski's Rule of Five: false

供应商提供(Chembridge)

• H Acceptors: 3
• H Donor: 0
• Log P: 4.27
• LOG S: -7.1
• Polar Surface Area: 46.09 Å^2
• Rotatable Bonds: 3