3-phenyl-1-[1-(quinoline-5-carbonyl)piperidin-4-yl]propan-1-ol

• ChemBase ID: 851203
• Molecular Formular: C24H26N2O2
• Molecular Mass: 374.47544
• Monoisotopic Mass: 374.19942808
• SMILES: C(=O)(N1CCC(CC1)C(CCc1ccccc1)O)c1c2c(nccc2)ccc1
• Canonical SMILES: OC(C1CCN(CC1)C(=O)c1cccc2c1cccn2)CCc1ccccc1
• InChI: InChI=1S/C24H26N2O2/c27-23(12-11-18-6-2-1-3-7-18)19-13-16-26(17-14-19)24(28)21-8-4-10-22-20(21)9-5-15-25-22/h1-10,15,19,23,27H,11-14,16-17H2
• InChIKey: LNWSFEFGVSEIRS-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 3-phenyl-1-[1-(quinoline-5-carbonyl)piperidin-4-yl]propan-1-ol
• IUPAC Traditional name: 3-phenyl-1-[1-(quinoline-5-carbonyl)piperidin-4-yl]propan-1-ol
• Synonyms: 3-phenyl-1-[1-(5-quinolinylcarbonyl)-4-piperidinyl]-1-propanol

CALCULATED PROPERTIES

JChem

• Acid pKa: 14.935224
• H Acceptors: 3
• H Donor: 1
• LogD (pH = 5.5): 3.723736
• LogD (pH = 7.4): 3.725007
• Log P: 3.7250233
• Molar Refractivity: 111.0322 cm^3
• Polarizability: 43.95696 Å^3
• Polar Surface Area: 53.43 Å^2
• Rotatable Bonds: 5
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 3
• H Donor: 1
• Log P: 2.54
• LOG S: -4.1
• Polar Surface Area: 53.43 Å^2
• Rotatable Bonds: 5