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

• ChemBase ID: 652606
• Molecular Formular: C19H25ClN4O
• Molecular Mass: 360.881
• Monoisotopic Mass: 360.17168912
• SMILES: C1(c2nc(ncc2)NCC(O)CC)(c2c(Cl)cccc2)CCNCC1
• Canonical SMILES: CCC(CNc1nccc(n1)C1(CCNCC1)c1ccccc1Cl)O
• InChI: InChI=1S/C19H25ClN4O/c1-2-14(25)13-23-18-22-10-7-17(24-18)19(8-11-21-12-9-19)15-5-3-4-6-16(15)20/h3-7,10,14,21,25H,2,8-9,11-13H2,1H3,(H,22,23,24)
• InChIKey: AANUUEJQMQDMJB-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

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

CALCULATED PROPERTIES

JChem

• Acid pKa: 14.479993
• H Acceptors: 5
• H Donor: 3
• LogD (pH = 5.5): -0.23509483
• LogD (pH = 7.4): 0.56967944
• Log P: 2.979106
• Molar Refractivity: 113.0155 cm^3
• Polarizability: 39.04735 Å^3
• Polar Surface Area: 70.07 Å^2
• Rotatable Bonds: 6
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 4
• H Donor: 3
• Log P: 2.61
• LOG S: -3.05
• Polar Surface Area: 70.07 Å^2
• Rotatable Bonds: 6