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

• ChemBase ID: 546669
• Molecular Formular: C16H22N4O3S
• Molecular Mass: 350.43588
• Monoisotopic Mass: 350.14126158
• SMILES: c12c(sc(c1)C(=O)N)CCN(C(=O)C1CCN(CC(=O)N)CC1)C2
• Canonical SMILES: NC(=O)CN1CCC(CC1)C(=O)N1CCc2c(C1)cc(s2)C(=O)N
• InChI: InChI=1S/C16H22N4O3S/c17-14(21)9-19-4-1-10(2-5-19)16(23)20-6-3-12-11(8-20)7-13(24-12)15(18)22/h7,10H,1-6,8-9H2,(H2,17,21)(H2,18,22)
• InChIKey: JIRVQDCCMKGSAN-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

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

CALCULATED PROPERTIES

JChem

• Acid pKa: 13.430951
• H Acceptors: 4
• H Donor: 2
• LogD (pH = 5.5): -2.4957142
• LogD (pH = 7.4): -0.9891681
• Log P: -0.76494694
• Molar Refractivity: 91.6774 cm^3
• Polarizability: 34.663456 Å^3
• Polar Surface Area: 109.73 Å^2
• Rotatable Bonds: 4
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 4
• H Donor: 2
• Log P: -0.8
• LOG S: -2.38
• Polar Surface Area: 109.73 Å^2
• Rotatable Bonds: 4