5-(1-cyclopentylpiperidine-3-carbonyl)-N-methyl-4H,5H,6H,7H-thieno[3,2-c]pyridine-2-carboxamide

• ChemBase ID: 379615
• Molecular Formular: C20H29N3O2S
• Molecular Mass: 375.52816
• Monoisotopic Mass: 375.19804818
• SMILES: c12c(sc(c1)C(=O)NC)CCN(C(=O)C1CN(C3CCCC3)CCC1)C2
• Canonical SMILES: CNC(=O)c1sc2c(c1)CN(CC2)C(=O)C1CCCN(C1)C1CCCC1
• InChI: InChI=1S/C20H29N3O2S/c1-21-19(24)18-11-15-13-23(10-8-17(15)26-18)20(25)14-5-4-9-22(12-14)16-6-2-3-7-16/h11,14,16H,2-10,12-13H2,1H3,(H,21,24)
• InChIKey: AOSUPTHAPKWPHI-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

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

CALCULATED PROPERTIES

JChem

• Acid pKa: 13.78465
• H Acceptors: 3
• H Donor: 1
• LogD (pH = 5.5): -1.1626687
• LogD (pH = 7.4): -0.2620523
• Log P: 2.2982976
• Molar Refractivity: 104.9265 cm^3
• Polarizability: 40.013245 Å^3
• Polar Surface Area: 52.65 Å^2
• Rotatable Bonds: 3
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 3
• H Donor: 1
• Log P: 2.24
• LOG S: -3.85
• Polar Surface Area: 52.65 Å^2
• Rotatable Bonds: 3