6-[4-(2-hydroxyethyl)piperazin-1-yl]-N-[3-(pyridin-2-yl)propyl]pyridine-3-carboxamide

• ChemBase ID: 770803
• Molecular Formular: C20H27N5O2
• Molecular Mass: 369.46068
• Monoisotopic Mass: 369.21647513
• SMILES: N1(c2ncc(C(=O)NCCCc3ncccc3)cc2)CCN(CC1)CCO
• Canonical SMILES: OCCN1CCN(CC1)c1ccc(cn1)C(=O)NCCCc1ccccn1
• InChI: InChI=1S/C20H27N5O2/c26-15-14-24-10-12-25(13-11-24)19-7-6-17(16-23-19)20(27)22-9-3-5-18-4-1-2-8-21-18/h1-2,4,6-8,16,26H,3,5,9-15H2,(H,22,27)
• InChIKey: YTFFQNIHDXUNEY-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 6-[4-(2-hydroxyethyl)piperazin-1-yl]-N-[3-(pyridin-2-yl)propyl]pyridine-3-carboxamide
• IUPAC Traditional name: 6-[4-(2-hydroxyethyl)piperazin-1-yl]-N-[3-(pyridin-2-yl)propyl]pyridine-3-carboxamide
• Synonyms: 6-[4-(2-hydroxyethyl)piperazin-1-yl]-N-(3-pyridin-2-ylpropyl)nicotinamide

CALCULATED PROPERTIES

JChem

• Acid pKa: 14.568118
• H Acceptors: 6
• H Donor: 2
• LogD (pH = 5.5): -1.0008801
• LogD (pH = 7.4): 0.56952244
• Log P: 0.8033552
• Molar Refractivity: 106.3486 cm^3
• Polarizability: 40.091335 Å^3
• Polar Surface Area: 81.59 Å^2
• Rotatable Bonds: 8
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 5
• H Donor: 2
• Log P: 1.33
• LOG S: -1.73
• Polar Surface Area: 81.59 Å^2
• Rotatable Bonds: 8