4-[4-(2-chlorophenyl)piperidin-4-yl]-2-(3-methylbutyl)pyrimidine

• ChemBase ID: 527016
• Molecular Formular: C20H26ClN3
• Molecular Mass: 343.89354
• Monoisotopic Mass: 343.18152553
• SMILES: C1(c2nc(ncc2)CCC(C)C)(c2c(Cl)cccc2)CCNCC1
• Canonical SMILES: CC(CCc1nccc(n1)C1(CCNCC1)c1ccccc1Cl)C
• InChI: InChI=1S/C20H26ClN3/c1-15(2)7-8-19-23-12-9-18(24-19)20(10-13-22-14-11-20)16-5-3-4-6-17(16)21/h3-6,9,12,15,22H,7-8,10-11,13-14H2,1-2H3
• InChIKey: QIIVGKJIOOJKJI-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 4-[4-(2-chlorophenyl)piperidin-4-yl]-2-(3-methylbutyl)pyrimidine
• IUPAC Traditional name: 4-[4-(2-chlorophenyl)piperidin-4-yl]-2-(3-methylbutyl)pyrimidine
• Synonyms: 4-[4-(2-chlorophenyl)-4-piperidinyl]-2-(3-methylbutyl)pyrimidine

CALCULATED PROPERTIES

JChem

• H Acceptors: 3
• H Donor: 1
• LogD (pH = 5.5): 1.5519753
• LogD (pH = 7.4): 2.4581783
• Log P: 4.880309
• Molar Refractivity: 110.6425 cm^3
• Polarizability: 39.056995 Å^3
• Polar Surface Area: 37.81 Å^2
• Rotatable Bonds: 5
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 3
• H Donor: 1
• Log P: 4.03
• LOG S: -4.14
• Polar Surface Area: 37.81 Å^2
• Rotatable Bonds: 5