2-(4-{3-[(2-methoxyethyl)carbamoyl]piperidin-1-yl}piperidin-1-yl)pyridine-3-carboxylic acid

• ChemBase ID: 373058
• Molecular Formular: C20H30N4O4
• Molecular Mass: 390.4766
• Monoisotopic Mass: 390.22670546
• SMILES: c1(c(C(=O)O)cccn1)N1CCC(N2CC(C(=O)NCCOC)CCC2)CC1
• Canonical SMILES: COCCNC(=O)C1CCCN(C1)C1CCN(CC1)c1ncccc1C(=O)O
• InChI: InChI=1S/C20H30N4O4/c1-28-13-9-22-19(25)15-4-3-10-24(14-15)16-6-11-23(12-7-16)18-17(20(26)27)5-2-8-21-18/h2,5,8,15-16H,3-4,6-7,9-14H2,1H3,(H,22,25)(H,26,27)
• InChIKey: YFLGGFMRQCWDJX-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 2-(4-{3-[(2-methoxyethyl)carbamoyl]piperidin-1-yl}piperidin-1-yl)pyridine-3-carboxylic acid
• IUPAC Traditional name: 2-(4-{3-[(2-methoxyethyl)carbamoyl]piperidin-1-yl}piperidin-1-yl)pyridine-3-carboxylic acid
• Synonyms: 2-(3-{[(2-methoxyethyl)amino]carbonyl}-1,4'-bipiperidin-1'-yl)nicotinic acid

CALCULATED PROPERTIES

JChem

• Acid pKa: 2.3504906
• H Acceptors: 7
• H Donor: 2
• LogD (pH = 5.5): -2.7824976
• LogD (pH = 7.4): -2.0207345
• Log P: -2.0029442
• Molar Refractivity: 107.3408 cm^3
• Polarizability: 40.690937 Å^3
• Polar Surface Area: 95.0 Å^2
• Rotatable Bonds: 7
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 6
• H Donor: 2
• Log P: 0.09
• LOG S: -3.43
• Polar Surface Area: 95.0 Å^2
• Rotatable Bonds: 7