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

• ChemBase ID: 517040
• Molecular Formular: C16H22N4O3S
• Molecular Mass: 350.43588
• Monoisotopic Mass: 350.14126158
• SMILES: c12c(sc(c1)C(=O)NC)CCN(C(=O)C1CN(C(=O)N)CCC1)C2
• Canonical SMILES: CNC(=O)c1sc2c(c1)CN(CC2)C(=O)C1CCCN(C1)C(=O)N
• InChI: InChI=1S/C16H22N4O3S/c1-18-14(21)13-7-11-9-19(6-4-12(11)24-13)15(22)10-3-2-5-20(8-10)16(17)23/h7,10H,2-6,8-9H2,1H3,(H2,17,23)(H,18,21)
• InChIKey: OSICWCYZUMUQHX-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

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

CALCULATED PROPERTIES

JChem

• Acid pKa: 13.771264
• H Acceptors: 3
• H Donor: 2
• LogD (pH = 5.5): -0.16305563
• LogD (pH = 7.4): -0.1630555
• Log P: -0.16305533
• Molar Refractivity: 91.4612 cm^3
• Polarizability: 34.29317 Å^3
• Polar Surface Area: 95.74 Å^2
• Rotatable Bonds: 2
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 3
• H Donor: 2
• Log P: -1.1
• LOG S: -2.13
• Polar Surface Area: 95.74 Å^2
• Rotatable Bonds: 2