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

• ChemBase ID: 670426
• Molecular Formular: C21H27ClN4O
• Molecular Mass: 386.91828
• Monoisotopic Mass: 386.18733918
• SMILES: c1(nc(C2(c3c(Cl)cccc3)CCNCC2)ccn1)N1CCC(CC1)CO
• Canonical SMILES: OCC1CCN(CC1)c1nccc(n1)C1(CCNCC1)c1ccccc1Cl
• InChI: InChI=1S/C21H27ClN4O/c22-18-4-2-1-3-17(18)21(8-11-23-12-9-21)19-5-10-24-20(25-19)26-13-6-16(15-27)7-14-26/h1-5,10,16,23,27H,6-9,11-15H2
• InChIKey: LANFYVKMJGZDMH-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

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

CALCULATED PROPERTIES

JChem

• Acid pKa: 15.467149
• H Acceptors: 5
• H Donor: 2
• LogD (pH = 5.5): -0.06919997
• LogD (pH = 7.4): 0.7351562
• Log P: 3.1440368
• Molar Refractivity: 120.5575 cm^3
• Polarizability: 42.00108 Å^3
• Polar Surface Area: 61.28 Å^2
• Rotatable Bonds: 4
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 4
• H Donor: 2
• Log P: 3.04
• LOG S: -3.61
• Polar Surface Area: 61.28 Å^2
• Rotatable Bonds: 4