6-[4-(1,2,3,4-tetrahydronaphthalen-2-yl)piperazin-1-yl]pyridine-3-carboxylic acid

• ChemBase ID: 341842
• Molecular Formular: C20H23N3O2
• Molecular Mass: 337.41552
• Monoisotopic Mass: 337.17902699
• SMILES: N1(c2ncc(C(=O)O)cc2)CCN(C2Cc3c(CC2)cccc3)CC1
• Canonical SMILES: OC(=O)c1ccc(nc1)N1CCN(CC1)C1CCc2c(C1)cccc2
• InChI: InChI=1S/C20H23N3O2/c24-20(25)17-6-8-19(21-14-17)23-11-9-22(10-12-23)18-7-5-15-3-1-2-4-16(15)13-18/h1-4,6,8,14,18H,5,7,9-13H2,(H,24,25)
• InChIKey: LLFGCSGLZGWTCZ-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 6-[4-(1,2,3,4-tetrahydronaphthalen-2-yl)piperazin-1-yl]pyridine-3-carboxylic acid
• IUPAC Traditional name: 6-[4-(1,2,3,4-tetrahydronaphthalen-2-yl)piperazin-1-yl]pyridine-3-carboxylic acid
• Synonyms: 6-[4-(1,2,3,4-tetrahydro-2-naphthalenyl)-1-piperazinyl]nicotinic acid

CALCULATED PROPERTIES

JChem

• Acid pKa: 1.8037941
• H Acceptors: 5
• H Donor: 1
• LogD (pH = 5.5): 0.64539105
• LogD (pH = 7.4): 0.7709568
• Log P: 0.7821188
• Molar Refractivity: 98.8979 cm^3
• Polarizability: 37.13338 Å^3
• Polar Surface Area: 56.67 Å^2
• Rotatable Bonds: 3
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 4
• H Donor: 1
• Log P: 3.18
• LOG S: -4.38
• Polar Surface Area: 56.67 Å^2
• Rotatable Bonds: 3