6-(4-ethylpiperazin-1-yl)-N-[2-(1-methylpiperidin-2-yl)ethyl]pyridine-3-carboxamide

• ChemBase ID: 663385
• Molecular Formular: C20H33N5O
• Molecular Mass: 359.50892
• Monoisotopic Mass: 359.2685107
• SMILES: N1(c2ncc(C(=O)NCCC3N(C)CCCC3)cc2)CCN(CC1)CC
• Canonical SMILES: CCN1CCN(CC1)c1ccc(cn1)C(=O)NCCC1CCCCN1C
• InChI: InChI=1S/C20H33N5O/c1-3-24-12-14-25(15-13-24)19-8-7-17(16-22-19)20(26)21-10-9-18-6-4-5-11-23(18)2/h7-8,16,18H,3-6,9-15H2,1-2H3,(H,21,26)
• InChIKey: PWLROQKKHDFMGU-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 6-(4-ethylpiperazin-1-yl)-N-[2-(1-methylpiperidin-2-yl)ethyl]pyridine-3-carboxamide
• IUPAC Traditional name: 6-(4-ethylpiperazin-1-yl)-N-[2-(1-methylpiperidin-2-yl)ethyl]pyridine-3-carboxamide
• Synonyms: 6-(4-ethyl-1-piperazinyl)-N-[2-(1-methyl-2-piperidinyl)ethyl]nicotinamide

CALCULATED PROPERTIES

JChem

• Acid pKa: 14.610553
• H Acceptors: 5
• H Donor: 1
• LogD (pH = 5.5): -3.7268658
• LogD (pH = 7.4): -0.5316032
• Log P: 1.7250562
• Molar Refractivity: 108.1137 cm^3
• Polarizability: 40.779076 Å^3
• Polar Surface Area: 51.71 Å^2
• Rotatable Bonds: 6
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 4
• H Donor: 1
• Log P: 2.23
• LOG S: -3.04
• Polar Surface Area: 51.71 Å^2
• Rotatable Bonds: 5