5-(2-chlorophenyl)-4-{1-[(1-phenyl-1H-pyrazol-4-yl)methyl]piperidin-3-yl}pyrimidine

• ChemBase ID: 685270
• Molecular Formular: C25H24ClN5
• Molecular Mass: 429.94456
• Monoisotopic Mass: 429.17202347
• SMILES: n1(ncc(c1)CN1CC(c2c(c3c(Cl)cccc3)cncn2)CCC1)c1ccccc1
• Canonical SMILES: Clc1ccccc1c1cncnc1C1CCCN(C1)Cc1cnn(c1)c1ccccc1
• InChI: InChI=1S/C25H24ClN5/c26-24-11-5-4-10-22(24)23-14-27-18-28-25(23)20-7-6-12-30(17-20)15-19-13-29-31(16-19)21-8-2-1-3-9-21/h1-5,8-11,13-14,16,18,20H,6-7,12,15,17H2
• InChIKey: CXYAGOSXMMMNRT-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 5-(2-chlorophenyl)-4-{1-[(1-phenyl-1H-pyrazol-4-yl)methyl]piperidin-3-yl}pyrimidine
• IUPAC Traditional name: 5-(2-chlorophenyl)-4-{1-[(1-phenylpyrazol-4-yl)methyl]piperidin-3-yl}pyrimidine
• Synonyms: 5-(2-chlorophenyl)-4-{1-[(1-phenyl-1H-pyrazol-4-yl)methyl]-3-piperidinyl}pyrimidine

CALCULATED PROPERTIES

JChem

• H Acceptors: 4
• H Donor: 0
• LogD (pH = 5.5): 2.0414972
• LogD (pH = 7.4): 3.7988143
• Log P: 4.8852005
• Molar Refractivity: 125.8014 cm^3
• Polarizability: 49.84724 Å^3
• Polar Surface Area: 46.84 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: 4.38
• LOG S: -5.6
• Polar Surface Area: 46.84 Å^2
• Rotatable Bonds: 5