3-{[1-(3-cyanopyridin-2-yl)piperidin-4-yl]amino}-N-(1,3-thiazol-2-yl)propanamide

• ChemBase ID: 318627
• Molecular Formular: C17H20N6OS
• Molecular Mass: 356.4453
• Monoisotopic Mass: 356.14193029
• SMILES: c1(NC(=O)CCNC2CCN(c3c(C#N)cccn3)CC2)nccs1
• Canonical SMILES: N#Cc1cccnc1N1CCC(CC1)NCCC(=O)Nc1nccs1
• InChI: InChI=1S/C17H20N6OS/c18-12-13-2-1-6-20-16(13)23-9-4-14(5-10-23)19-7-3-15(24)22-17-21-8-11-25-17/h1-2,6,8,11,14,19H,3-5,7,9-10H2,(H,21,22,24)
• InChIKey: OFGAIQBERQMPGW-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 3-{[1-(3-cyanopyridin-2-yl)piperidin-4-yl]amino}-N-(1,3-thiazol-2-yl)propanamide
• IUPAC Traditional name: 3-{[1-(3-cyanopyridin-2-yl)piperidin-4-yl]amino}-N-(1,3-thiazol-2-yl)propanamide
• Synonyms: 3-{[1-(3-cyanopyridin-2-yl)piperidin-4-yl]amino}-N-1,3-thiazol-2-ylpropanamide

CALCULATED PROPERTIES

JChem

• Log P: 1.2051932
• Molar Refractivity: 98.2642 cm^3
• Polarizability: 36.543568 Å^3
• Polar Surface Area: 93.94 Å^2
• Rotatable Bonds: 6
• Lipinski's Rule of Five: true
• Acid pKa: 10.809962
• H Acceptors: 6
• H Donor: 2
• LogD (pH = 5.5): -1.7479846
• LogD (pH = 7.4): -0.8110864

供应商提供(Chembridge)

• Log P: 1.0
• LOG S: -2.92
• Polar Surface Area: 93.94 Å^2
• Rotatable Bonds: 6
• H Acceptors: 5
• H Donor: 2