2-({2-[2-(pyridin-2-yl)ethyl]piperidin-1-yl}methyl)pyridine-3-carboxylic acid

• ChemBase ID: 647588
• Molecular Formular: C19H23N3O2
• Molecular Mass: 325.40482
• Monoisotopic Mass: 325.17902699
• SMILES: c1(c(CN2C(CCc3ncccc3)CCCC2)nccc1)C(=O)O
• Canonical SMILES: OC(=O)c1cccnc1CN1CCCCC1CCc1ccccn1
• InChI: InChI=1S/C19H23N3O2/c23-19(24)17-8-5-12-21-18(17)14-22-13-4-2-7-16(22)10-9-15-6-1-3-11-20-15/h1,3,5-6,8,11-12,16H,2,4,7,9-10,13-14H2,(H,23,24)
• InChIKey: AXBXKEVYRKJZAJ-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 2-({2-[2-(pyridin-2-yl)ethyl]piperidin-1-yl}methyl)pyridine-3-carboxylic acid
• IUPAC Traditional name: 2-({2-[2-(pyridin-2-yl)ethyl]piperidin-1-yl}methyl)pyridine-3-carboxylic acid
• Synonyms: 2-{[2-(2-pyridin-2-ylethyl)piperidin-1-yl]methyl}nicotinic acid

CALCULATED PROPERTIES

JChem

• Acid pKa: 3.1411142
• H Acceptors: 5
• H Donor: 1
• LogD (pH = 5.5): -0.29748538
• LogD (pH = 7.4): -0.3042105
• Log P: -0.27645892
• Molar Refractivity: 92.3779 cm^3
• Polarizability: 35.90082 Å^3
• Polar Surface Area: 66.32 Å^2
• Rotatable Bonds: 6
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 5
• H Donor: 1
• Log P: 0.23
• LOG S: -0.47
• Polar Surface Area: 66.32 Å^2
• Rotatable Bonds: 6