N-[1-(1-methylpiperidin-4-yl)piperidin-3-yl]thiophene-2-carboxamide

• ChemBase ID: 414326
• Molecular Formular: C16H25N3OS
• Molecular Mass: 307.4542
• Monoisotopic Mass: 307.17183344
• SMILES: C(=O)(c1sccc1)NC1CN(C2CCN(CC2)C)CCC1
• Canonical SMILES: CN1CCC(CC1)N1CCCC(C1)NC(=O)c1cccs1
• InChI: InChI=1S/C16H25N3OS/c1-18-9-6-14(7-10-18)19-8-2-4-13(12-19)17-16(20)15-5-3-11-21-15/h3,5,11,13-14H,2,4,6-10,12H2,1H3,(H,17,20)
• InChIKey: RYGXWJDUGBGHFU-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: N-[1-(1-methylpiperidin-4-yl)piperidin-3-yl]thiophene-2-carboxamide
• IUPAC Traditional name: N-[1-(1-methylpiperidin-4-yl)piperidin-3-yl]thiophene-2-carboxamide
• Synonyms: N-(1'-methyl-1,4'-bipiperidin-3-yl)-2-thiophenecarboxamide

CALCULATED PROPERTIES

JChem

• Acid pKa: 14.250946
• H Acceptors: 3
• H Donor: 1
• LogD (pH = 5.5): -2.9541757
• LogD (pH = 7.4): -0.38861322
• Log P: 1.4714588
• Molar Refractivity: 87.6044 cm^3
• Polarizability: 33.681858 Å^3
• Polar Surface Area: 35.58 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: 1.65
• LOG S: -2.23
• Polar Surface Area: 35.58 Å^2
• Rotatable Bonds: 3