3-[2-(dimethylcarbamoyl)-4H,5H,6H,7H-thieno[3,2-c]pyridine-5-carbonyl]piperidine-1-carboxamide

• ChemBase ID: 698226
• Molecular Formular: C17H24N4O3S
• Molecular Mass: 364.46246
• Monoisotopic Mass: 364.15691165
• SMILES: c1(sc2c(c1)CN(C(=O)C1CN(C(=O)N)CCC1)CC2)C(=O)N(C)C
• Canonical SMILES: O=C(N1CCc2c(C1)cc(s2)C(=O)N(C)C)C1CCCN(C1)C(=O)N
• InChI: InChI=1S/C17H24N4O3S/c1-19(2)16(23)14-8-12-10-20(7-5-13(12)25-14)15(22)11-4-3-6-21(9-11)17(18)24/h8,11H,3-7,9-10H2,1-2H3,(H2,18,24)
• InChIKey: URRIFAILVVFVCF-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 3-[2-(dimethylcarbamoyl)-4H,5H,6H,7H-thieno[3,2-c]pyridine-5-carbonyl]piperidine-1-carboxamide
• IUPAC Traditional name: 3-[2-(dimethylcarbamoyl)-4H,6H,7H-thieno[3,2-c]pyridine-5-carbonyl]piperidine-1-carboxamide
• Synonyms: 5-{[1-(aminocarbonyl)-3-piperidinyl]carbonyl}-N,N-dimethyl-4,5,6,7-tetrahydrothieno[3,2-c]pyridine-2-carboxamide

CALCULATED PROPERTIES

JChem

• Acid pKa: 15.288343
• H Acceptors: 3
• H Donor: 1
• LogD (pH = 5.5): 0.060620435
• LogD (pH = 7.4): 0.060620736
• Log P: 0.060620736
• Molar Refractivity: 96.3579 cm^3
• Polarizability: 36.120155 Å^3
• Polar Surface Area: 86.95 Å^2
• Rotatable Bonds: 2
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 3
• H Donor: 1
• Log P: -1.05
• LOG S: -2.27
• Polar Surface Area: 86.95 Å^2
• Rotatable Bonds: 2