2-({[2-(azepan-1-yl)ethyl](propan-2-yl)amino}methyl)pyridine-3-carboxylic acid

• ChemBase ID: 395353
• Molecular Formular: C18H29N3O2
• Molecular Mass: 319.44176
• Monoisotopic Mass: 319.22597718
• SMILES: c1(c(CN(CCN2CCCCCC2)C(C)C)nccc1)C(=O)O
• Canonical SMILES: CC(N(Cc1ncccc1C(=O)O)CCN1CCCCCC1)C
• InChI: InChI=1S/C18H29N3O2/c1-15(2)21(13-12-20-10-5-3-4-6-11-20)14-17-16(18(22)23)8-7-9-19-17/h7-9,15H,3-6,10-14H2,1-2H3,(H,22,23)
• InChIKey: IQPQNJVVSYNLNI-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

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

CALCULATED PROPERTIES

JChem

• Acid pKa: 3.090917
• H Acceptors: 5
• H Donor: 1
• LogD (pH = 5.5): -0.28250617
• LogD (pH = 7.4): -0.21060371
• Log P: -0.21097502
• Molar Refractivity: 93.1073 cm^3
• Polarizability: 36.17462 Å^3
• Polar Surface Area: 56.67 Å^2
• Rotatable Bonds: 7
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 5
• H Donor: 1
• Log P: 1.11
• LOG S: -2.48
• Polar Surface Area: 56.67 Å^2
• Rotatable Bonds: 7