[1-(1-{[3-(cyclopentyloxy)phenyl]methyl}piperidin-3-yl)piperidin-4-yl]methanol

• ChemBase ID: 732222
• Molecular Formular: C23H36N2O2
• Molecular Mass: 372.54414
• Monoisotopic Mass: 372.2776784
• SMILES: N1(C2CN(Cc3cc(OC4CCCC4)ccc3)CCC2)CCC(CC1)CO
• Canonical SMILES: OCC1CCN(CC1)C1CCCN(C1)Cc1cccc(c1)OC1CCCC1
• InChI: InChI=1S/C23H36N2O2/c26-18-19-10-13-25(14-11-19)21-6-4-12-24(17-21)16-20-5-3-9-23(15-20)27-22-7-1-2-8-22/h3,5,9,15,19,21-22,26H,1-2,4,6-8,10-14,16-18H2
• InChIKey: QZVPYRVKUVXUFQ-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: [1-(1-{[3-(cyclopentyloxy)phenyl]methyl}piperidin-3-yl)piperidin-4-yl]methanol
• IUPAC Traditional name: [1-(1-{[3-(cyclopentyloxy)phenyl]methyl}piperidin-3-yl)piperidin-4-yl]methanol
• Synonyms: {1'-[3-(cyclopentyloxy)benzyl]-1,3'-bipiperidin-4-yl}methanol

CALCULATED PROPERTIES

JChem

• Acid pKa: 15.46719
• H Acceptors: 4
• H Donor: 1
• LogD (pH = 5.5): -0.29425216
• LogD (pH = 7.4): 1.1696458
• Log P: 3.3745425
• Molar Refractivity: 111.2497 cm^3
• Polarizability: 43.808624 Å^3
• Polar Surface Area: 35.94 Å^2
• Rotatable Bonds: 6
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 4
• H Donor: 1
• Log P: 3.54
• LOG S: -3.3
• Polar Surface Area: 35.94 Å^2
• Rotatable Bonds: 6