4-[4-(2-chlorophenyl)piperidin-4-yl]-N-(3-methoxypropyl)pyrimidin-2-amine

• ChemBase ID: 633965
• Molecular Formular: C19H25ClN4O
• Molecular Mass: 360.881
• Monoisotopic Mass: 360.17168912
• SMILES: C1(c2nc(ncc2)NCCCOC)(c2c(Cl)cccc2)CCNCC1
• Canonical SMILES: COCCCNc1nccc(n1)C1(CCNCC1)c1ccccc1Cl
• InChI: InChI=1S/C19H25ClN4O/c1-25-14-4-10-22-18-23-11-7-17(24-18)19(8-12-21-13-9-19)15-5-2-3-6-16(15)20/h2-3,5-7,11,21H,4,8-10,12-14H2,1H3,(H,22,23,24)
• InChIKey: UNABKKPWSCIDIS-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 4-[4-(2-chlorophenyl)piperidin-4-yl]-N-(3-methoxypropyl)pyrimidin-2-amine
• IUPAC Traditional name: 4-[4-(2-chlorophenyl)piperidin-4-yl]-N-(3-methoxypropyl)pyrimidin-2-amine
• Synonyms: 4-[4-(2-chlorophenyl)-4-piperidinyl]-N-(3-methoxypropyl)-2-pyrimidinamine

CALCULATED PROPERTIES

JChem

• Acid pKa: 15.8186
• H Acceptors: 5
• H Donor: 2
• LogD (pH = 5.5): -0.47128448
• LogD (pH = 7.4): 0.33357605
• Log P: 2.743095
• Molar Refractivity: 113.6893 cm^3
• Polarizability: 39.119595 Å^3
• Polar Surface Area: 59.07 Å^2
• Rotatable Bonds: 7
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 4
• H Donor: 2
• Log P: 2.59
• LOG S: -3.04
• Polar Surface Area: 59.07 Å^2
• Rotatable Bonds: 7