1-{4-[4-(2-chlorophenyl)piperidin-4-yl]pyrimidin-2-yl}piperidin-3-ol

• ChemBase ID: 351364
• Molecular Formular: C20H25ClN4O
• Molecular Mass: 372.8917
• Monoisotopic Mass: 372.17168912
• SMILES: c1(nc(C2(c3c(Cl)cccc3)CCNCC2)ccn1)N1CC(O)CCC1
• Canonical SMILES: OC1CCCN(C1)c1nccc(n1)C1(CCNCC1)c1ccccc1Cl
• InChI: InChI=1S/C20H25ClN4O/c21-17-6-2-1-5-16(17)20(8-11-22-12-9-20)18-7-10-23-19(24-18)25-13-3-4-15(26)14-25/h1-2,5-7,10,15,22,26H,3-4,8-9,11-14H2
• InChIKey: ALINOUWNHGHZKT-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 1-{4-[4-(2-chlorophenyl)piperidin-4-yl]pyrimidin-2-yl}piperidin-3-ol
• IUPAC Traditional name: 1-{4-[4-(2-chlorophenyl)piperidin-4-yl]pyrimidin-2-yl}piperidin-3-ol
• Synonyms: 1-{4-[4-(2-chlorophenyl)-4-piperidinyl]-2-pyrimidinyl}-3-piperidinol

CALCULATED PROPERTIES

JChem

• Acid pKa: 14.867073
• H Acceptors: 5
• H Donor: 2
• LogD (pH = 5.5): -0.07227572
• LogD (pH = 7.4): 0.73205376
• Log P: 3.1408389
• Molar Refractivity: 115.5187 cm^3
• Polarizability: 40.16096 Å^3
• Polar Surface Area: 61.28 Å^2
• Rotatable Bonds: 3
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 4
• H Donor: 2
• Log P: 2.64
• LOG S: -3.17
• Polar Surface Area: 61.28 Å^2
• Rotatable Bonds: 3