2-{4-[(4-ethoxyphenyl)methyl]-3-(2-hydroxyethyl)piperazin-1-yl}pyridine-3-carboxamide

• ChemBase ID: 536319
• Molecular Formular: C21H28N4O3
• Molecular Mass: 384.47202
• Monoisotopic Mass: 384.21614078
• SMILES: c1(N2CC(N(Cc3ccc(cc3)OCC)CC2)CCO)c(C(=O)N)cccn1
• Canonical SMILES: OCCC1CN(CCN1Cc1ccc(cc1)OCC)c1ncccc1C(=O)N
• InChI: InChI=1S/C21H28N4O3/c1-2-28-18-7-5-16(6-8-18)14-24-11-12-25(15-17(24)9-13-26)21-19(20(22)27)4-3-10-23-21/h3-8,10,17,26H,2,9,11-15H2,1H3,(H2,22,27)
• InChIKey: FFGKZDUTFLGNSZ-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 2-{4-[(4-ethoxyphenyl)methyl]-3-(2-hydroxyethyl)piperazin-1-yl}pyridine-3-carboxamide
• IUPAC Traditional name: 2-{4-[(4-ethoxyphenyl)methyl]-3-(2-hydroxyethyl)piperazin-1-yl}pyridine-3-carboxamide
• Synonyms: 2-[4-(4-ethoxybenzyl)-3-(2-hydroxyethyl)-1-piperazinyl]nicotinamide

CALCULATED PROPERTIES

JChem

• Acid pKa: 13.739479
• H Acceptors: 6
• H Donor: 2
• LogD (pH = 5.5): -0.421738
• LogD (pH = 7.4): 1.1945537
• Log P: 1.5090692
• Molar Refractivity: 110.424 cm^3
• Polarizability: 41.666195 Å^3
• Polar Surface Area: 91.92 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: 1.23
• LOG S: -3.05
• Polar Surface Area: 91.92 Å^2
• Rotatable Bonds: 8