4-[4-(2-chlorophenyl)piperidin-4-yl]-2-(2-methylpropyl)pyrimidine

• ChemBase ID: 555325
• Molecular Formular: C19H24ClN3
• Molecular Mass: 329.86696
• Monoisotopic Mass: 329.16587546
• SMILES: C1(c2nc(ncc2)CC(C)C)(c2c(Cl)cccc2)CCNCC1
• Canonical SMILES: CC(Cc1nccc(n1)C1(CCNCC1)c1ccccc1Cl)C
• InChI: InChI=1S/C19H24ClN3/c1-14(2)13-18-22-10-7-17(23-18)19(8-11-21-12-9-19)15-5-3-4-6-16(15)20/h3-7,10,14,21H,8-9,11-13H2,1-2H3
• InChIKey: XYFIVIVXGUDJSA-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

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

CALCULATED PROPERTIES

JChem

• H Acceptors: 3
• H Donor: 1
• LogD (pH = 5.5): 1.1317672
• LogD (pH = 7.4): 2.038055
• Log P: 4.4600697
• Molar Refractivity: 106.0415 cm^3
• Polarizability: 37.213154 Å^3
• Polar Surface Area: 37.81 Å^2
• Rotatable Bonds: 4
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 3
• H Donor: 1
• Log P: 3.5
• LOG S: -3.59
• Polar Surface Area: 37.81 Å^2
• Rotatable Bonds: 4