2-({2-[2-(morpholin-4-yl)ethyl]piperidin-1-yl}methyl)pyridine-3-carboxylic acid

• ChemBase ID: 850768
• Molecular Formular: C18H27N3O3
• Molecular Mass: 333.42528
• Monoisotopic Mass: 333.20524174
• SMILES: c1(c(CN2C(CCN3CCOCC3)CCCC2)nccc1)C(=O)O
• Canonical SMILES: OC(=O)c1cccnc1CN1CCCCC1CCN1CCOCC1
• InChI: InChI=1S/C18H27N3O3/c22-18(23)16-5-3-7-19-17(16)14-21-8-2-1-4-15(21)6-9-20-10-12-24-13-11-20/h3,5,7,15H,1-2,4,6,8-14H2,(H,22,23)
• InChIKey: XDWGVGLRDWGOAI-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 2-({2-[2-(morpholin-4-yl)ethyl]piperidin-1-yl}methyl)pyridine-3-carboxylic acid
• IUPAC Traditional name: 2-({2-[2-(morpholin-4-yl)ethyl]piperidin-1-yl}methyl)pyridine-3-carboxylic acid
• Synonyms: 2-{[2-(2-morpholin-4-ylethyl)piperidin-1-yl]methyl}nicotinic acid

CALCULATED PROPERTIES

JChem

• Acid pKa: 3.1162086
• H Acceptors: 6
• H Donor: 1
• LogD (pH = 5.5): -2.1078725
• LogD (pH = 7.4): -1.5617434
• Log P: -1.5684116
• Molar Refractivity: 92.949 cm^3
• Polarizability: 36.145676 Å^3
• Polar Surface Area: 65.9 Å^2
• Rotatable Bonds: 6
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 6
• H Donor: 1
• Log P: -0.33
• LOG S: -1.35
• Polar Surface Area: 65.9 Å^2
• Rotatable Bonds: 6