N-[4-(4-{[1-(thiophen-2-yl)ethyl]amino}piperidin-1-yl)phenyl]pyrazine-2-carboxamide

• ChemBase ID: 751350
• Molecular Formular: C22H25N5OS
• Molecular Mass: 407.5318
• Monoisotopic Mass: 407.17798145
• SMILES: C(=O)(c1nccnc1)Nc1ccc(N2CCC(NC(c3sccc3)C)CC2)cc1
• Canonical SMILES: O=C(c1cnccn1)Nc1ccc(cc1)N1CCC(CC1)NC(c1cccs1)C
• InChI: InChI=1S/C22H25N5OS/c1-16(21-3-2-14-29-21)25-18-8-12-27(13-9-18)19-6-4-17(5-7-19)26-22(28)20-15-23-10-11-24-20/h2-7,10-11,14-16,18,25H,8-9,12-13H2,1H3,(H,26,28)
• InChIKey: GMVNQYWNAVGTBM-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: N-[4-(4-{[1-(thiophen-2-yl)ethyl]amino}piperidin-1-yl)phenyl]pyrazine-2-carboxamide
• IUPAC Traditional name: N-[4-(4-{[1-(thiophen-2-yl)ethyl]amino}piperidin-1-yl)phenyl]pyrazine-2-carboxamide
• Synonyms: N-[4-(4-{[1-(2-thienyl)ethyl]amino}-1-piperidinyl)phenyl]-2-pyrazinecarboxamide

CALCULATED PROPERTIES

JChem

• Acid pKa: 12.157438
• H Acceptors: 5
• H Donor: 2
• LogD (pH = 5.5): -0.3384932
• LogD (pH = 7.4): 0.84761316
• Log P: 2.8213677
• Molar Refractivity: 117.412 cm^3
• Polarizability: 44.22325 Å^3
• Polar Surface Area: 70.15 Å^2
• Rotatable Bonds: 6
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 4
• H Donor: 2
• Log P: 2.96
• LOG S: -4.91
• Polar Surface Area: 70.15 Å^2
• Rotatable Bonds: 6