N-{[1-(pyridin-2-ylmethyl)piperidin-3-yl]methyl}thiophene-2-carboxamide

• ChemBase ID: 444225
• Molecular Formular: C17H21N3OS
• Molecular Mass: 315.43314
• Monoisotopic Mass: 315.14053331
• SMILES: C(=O)(c1sccc1)NCC1CN(Cc2ncccc2)CCC1
• Canonical SMILES: O=C(c1cccs1)NCC1CCCN(C1)Cc1ccccn1
• InChI: InChI=1S/C17H21N3OS/c21-17(16-7-4-10-22-16)19-11-14-5-3-9-20(12-14)13-15-6-1-2-8-18-15/h1-2,4,6-8,10,14H,3,5,9,11-13H2,(H,19,21)
• InChIKey: GZICJVIIPIUEBX-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: N-{[1-(pyridin-2-ylmethyl)piperidin-3-yl]methyl}thiophene-2-carboxamide
• IUPAC Traditional name: N-{[1-(pyridin-2-ylmethyl)piperidin-3-yl]methyl}thiophene-2-carboxamide
• Synonyms: N-{[1-(2-pyridinylmethyl)-3-piperidinyl]methyl}-2-thiophenecarboxamide

CALCULATED PROPERTIES

JChem

• Acid pKa: 14.156063
• H Acceptors: 3
• H Donor: 1
• LogD (pH = 5.5): 0.101484746
• LogD (pH = 7.4): 1.7320769
• Log P: 2.0776796
• Molar Refractivity: 89.0268 cm^3
• Polarizability: 34.20968 Å^3
• Polar Surface Area: 45.23 Å^2
• Rotatable Bonds: 5
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 3
• H Donor: 1
• Log P: 1.67
• LOG S: -3.45
• Polar Surface Area: 45.23 Å^2
• Rotatable Bonds: 5