N-[1-(3-phenylpropyl)piperidin-3-yl]-4-(thiophen-2-yl)butanamide

• ChemBase ID: 763238
• Molecular Formular: C22H30N2OS
• Molecular Mass: 370.5514
• Monoisotopic Mass: 370.20788459
• SMILES: s1c(ccc1)CCCC(=O)NC1CN(CCCc2ccccc2)CCC1
• Canonical SMILES: O=C(NC1CCCN(C1)CCCc1ccccc1)CCCc1cccs1
• InChI: InChI=1S/C22H30N2OS/c25-22(14-4-12-21-13-7-17-26-21)23-20-11-6-16-24(18-20)15-5-10-19-8-2-1-3-9-19/h1-3,7-9,13,17,20H,4-6,10-12,14-16,18H2,(H,23,25)
• InChIKey: OPALAZWAWVTJHU-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: N-[1-(3-phenylpropyl)piperidin-3-yl]-4-(thiophen-2-yl)butanamide
• IUPAC Traditional name: N-[1-(3-phenylpropyl)piperidin-3-yl]-4-(thiophen-2-yl)butanamide
• Synonyms: N-[1-(3-phenylpropyl)-3-piperidinyl]-4-(2-thienyl)butanamide

CALCULATED PROPERTIES

JChem

• Acid pKa: 15.868398
• H Acceptors: 2
• H Donor: 1
• LogD (pH = 5.5): 1.7698375
• LogD (pH = 7.4): 3.4846175
• Log P: 4.7716584
• Molar Refractivity: 109.5293 cm^3
• Polarizability: 42.609062 Å^3
• Polar Surface Area: 32.34 Å^2
• Rotatable Bonds: 9
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 2
• H Donor: 1
• Log P: 4.58
• LOG S: -5.11
• Polar Surface Area: 32.34 Å^2
• Rotatable Bonds: 9