3-[3-(2-hydroxyethyl)-4-(3-phenylpropyl)piperazine-1-carbonyl]pyridin-2-ol

• ChemBase ID: 652203
• Molecular Formular: C21H27N3O3
• Molecular Mass: 369.45738
• Monoisotopic Mass: 369.20524174
• SMILES: C(=O)(N1CC(N(CC1)CCCc1ccccc1)CCO)c1c(nccc1)O
• Canonical SMILES: OCCC1CN(CCN1CCCc1ccccc1)C(=O)c1cccnc1O
• InChI: InChI=1S/C21H27N3O3/c25-15-10-18-16-24(21(27)19-9-4-11-22-20(19)26)14-13-23(18)12-5-8-17-6-2-1-3-7-17/h1-4,6-7,9,11,18,25H,5,8,10,12-16H2,(H,22,26)
• InChIKey: SPUVHGPBWQYUTQ-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 3-[3-(2-hydroxyethyl)-4-(3-phenylpropyl)piperazine-1-carbonyl]pyridin-2-ol
• IUPAC Traditional name: 3-[3-(2-hydroxyethyl)-4-(3-phenylpropyl)piperazine-1-carbonyl]pyridin-2-ol
• Synonyms: 3-{[3-(2-hydroxyethyl)-4-(3-phenylpropyl)-1-piperazinyl]carbonyl}-2-pyridinol

CALCULATED PROPERTIES

JChem

• Acid pKa: 10.016852
• H Acceptors: 5
• H Donor: 2
• LogD (pH = 5.5): 0.81928784
• LogD (pH = 7.4): 2.4192216
• Log P: 2.7289054
• Molar Refractivity: 105.9139 cm^3
• Polarizability: 40.383896 Å^3
• Polar Surface Area: 76.9 Å^2
• Rotatable Bonds: 7
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 5
• H Donor: 2
• Log P: 0.55
• LOG S: -2.36
• Polar Surface Area: 76.9 Å^2
• Rotatable Bonds: 7