2-[4-(1,2,3,4-tetrahydronaphthalen-2-yl)piperazine-1-carbonyl]pyridin-3-ol

• ChemBase ID: 317215
• Molecular Formular: C20H23N3O2
• Molecular Mass: 337.41552
• Monoisotopic Mass: 337.17902699
• SMILES: C(=O)(c1ncccc1O)N1CCN(C2Cc3c(CC2)cccc3)CC1
• Canonical SMILES: Oc1cccnc1C(=O)N1CCN(CC1)C1CCc2c(C1)cccc2
• InChI: InChI=1S/C20H23N3O2/c24-18-6-3-9-21-19(18)20(25)23-12-10-22(11-13-23)17-8-7-15-4-1-2-5-16(15)14-17/h1-6,9,17,24H,7-8,10-14H2
• InChIKey: ZETVGYBERXJQJM-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 2-[4-(1,2,3,4-tetrahydronaphthalen-2-yl)piperazine-1-carbonyl]pyridin-3-ol
• IUPAC Traditional name: 2-[4-(1,2,3,4-tetrahydronaphthalen-2-yl)piperazine-1-carbonyl]pyridin-3-ol
• Synonyms: 2-{[4-(1,2,3,4-tetrahydro-2-naphthalenyl)-1-piperazinyl]carbonyl}-3-pyridinol

CALCULATED PROPERTIES

JChem

• Acid pKa: 7.1245227
• H Acceptors: 4
• H Donor: 1
• LogD (pH = 5.5): 1.3160057
• LogD (pH = 7.4): 2.6677868
• Log P: 2.548966
• Molar Refractivity: 97.3803 cm^3
• Polarizability: 37.11485 Å^3
• Polar Surface Area: 56.67 Å^2
• Rotatable Bonds: 2
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 4
• H Donor: 1
• Log P: 2.69
• LOG S: -3.96
• Polar Surface Area: 56.67 Å^2
• Rotatable Bonds: 2