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

• ChemBase ID: 491940
• Molecular Formular: C18H29N5O
• Molecular Mass: 331.45576
• Monoisotopic Mass: 331.23721057
• SMILES: c1(ncc(C(=O)NCCC2N(C)CCCC2)cc1)N1CCNCC1
• Canonical SMILES: CN1CCCCC1CCNC(=O)c1ccc(nc1)N1CCNCC1
• InChI: InChI=1S/C18H29N5O/c1-22-11-3-2-4-16(22)7-8-20-18(24)15-5-6-17(21-14-15)23-12-9-19-10-13-23/h5-6,14,16,19H,2-4,7-13H2,1H3,(H,20,24)
• InChIKey: XQOLEWDZCXHUPQ-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: N-[2-(1-methylpiperidin-2-yl)ethyl]-6-(piperazin-1-yl)pyridine-3-carboxamide
• IUPAC Traditional name: N-[2-(1-methylpiperidin-2-yl)ethyl]-6-(piperazin-1-yl)pyridine-3-carboxamide
• Synonyms: N-[2-(1-methylpiperidin-2-yl)ethyl]-6-piperazin-1-ylnicotinamide

CALCULATED PROPERTIES

JChem

• Acid pKa: 14.61059
• H Acceptors: 5
• H Donor: 2
• LogD (pH = 5.5): -5.2560234
• LogD (pH = 7.4): -2.1879714
• Log P: 0.9852002
• Molar Refractivity: 98.0704 cm^3
• Polarizability: 37.095337 Å^3
• Polar Surface Area: 60.5 Å^2
• Rotatable Bonds: 5
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 4
• H Donor: 2
• Log P: 1.13
• LOG S: -2.58
• Polar Surface Area: 60.5 Å^2
• Rotatable Bonds: 5