5-acetyl-N-[1-(3-phenylpropyl)piperidin-3-yl]thiophene-3-carboxamide

• ChemBase ID: 393477
• Molecular Formular: C21H26N2O2S
• Molecular Mass: 370.50834
• Monoisotopic Mass: 370.17149908
• SMILES: c1(C(=O)NC2CN(CCCc3ccccc3)CCC2)cc(sc1)C(=O)C
• Canonical SMILES: O=C(c1csc(c1)C(=O)C)NC1CCCN(C1)CCCc1ccccc1
• InChI: InChI=1S/C21H26N2O2S/c1-16(24)20-13-18(15-26-20)21(25)22-19-10-6-12-23(14-19)11-5-9-17-7-3-2-4-8-17/h2-4,7-8,13,15,19H,5-6,9-12,14H2,1H3,(H,22,25)
• InChIKey: HGCBFQYIOUEWNW-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 5-acetyl-N-[1-(3-phenylpropyl)piperidin-3-yl]thiophene-3-carboxamide
• IUPAC Traditional name: 5-acetyl-N-[1-(3-phenylpropyl)piperidin-3-yl]thiophene-3-carboxamide
• Synonyms: 5-acetyl-N-[1-(3-phenylpropyl)-3-piperidinyl]-3-thiophenecarboxamide

CALCULATED PROPERTIES

JChem

• Acid pKa: 14.2238655
• H Acceptors: 3
• H Donor: 1
• LogD (pH = 5.5): 1.3384553
• LogD (pH = 7.4): 3.0248961
• Log P: 3.4600031
• Molar Refractivity: 106.5247 cm^3
• Polarizability: 40.622272 Å^3
• Polar Surface Area: 49.41 Å^2
• Rotatable Bonds: 7
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 3
• H Donor: 1
• Log P: 3.82
• LOG S: -4.65
• Polar Surface Area: 49.41 Å^2
• Rotatable Bonds: 7