4-({4-[4-(2-chlorophenyl)piperidin-4-yl]pyrimidin-2-yl}amino)butan-1-ol

• ChemBase ID: 742416
• Molecular Formular: C19H25ClN4O
• Molecular Mass: 360.881
• Monoisotopic Mass: 360.17168912
• SMILES: C1(c2nc(ncc2)NCCCCO)(c2c(Cl)cccc2)CCNCC1
• Canonical SMILES: OCCCCNc1nccc(n1)C1(CCNCC1)c1ccccc1Cl
• InChI: InChI=1S/C19H25ClN4O/c20-16-6-2-1-5-15(16)19(8-12-21-13-9-19)17-7-11-23-18(24-17)22-10-3-4-14-25/h1-2,5-7,11,21,25H,3-4,8-10,12-14H2,(H,22,23,24)
• InChIKey: MHKQEZXWEBKLQE-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 4-({4-[4-(2-chlorophenyl)piperidin-4-yl]pyrimidin-2-yl}amino)butan-1-ol
• IUPAC Traditional name: 4-({4-[4-(2-chlorophenyl)piperidin-4-yl]pyrimidin-2-yl}amino)butan-1-ol
• Synonyms: 4-({4-[4-(2-chlorophenyl)-4-piperidinyl]-2-pyrimidinyl}amino)-1-butanol

CALCULATED PROPERTIES

JChem

• Acid pKa: 15.645879
• H Acceptors: 5
• H Donor: 3
• LogD (pH = 5.5): -0.5970543
• LogD (pH = 7.4): 0.20780915
• Log P: 2.617331
• Molar Refractivity: 113.5827 cm^3
• Polarizability: 39.04741 Å^3
• Polar Surface Area: 70.07 Å^2
• Rotatable Bonds: 7
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 4
• H Donor: 3
• Log P: 2.25
• LOG S: -2.75
• Polar Surface Area: 70.07 Å^2
• Rotatable Bonds: 7