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

• ChemBase ID: 399537
• Molecular Formular: C20H26N2OS
• Molecular Mass: 342.49824
• Monoisotopic Mass: 342.17658446
• SMILES: C(=O)(c1cscc1)N(C1CN(CCCc2ccccc2)CCC1)C
• Canonical SMILES: CN(C(=O)c1cscc1)C1CCCN(C1)CCCc1ccccc1
• InChI: InChI=1S/C20H26N2OS/c1-21(20(23)18-11-14-24-16-18)19-10-6-13-22(15-19)12-5-9-17-7-3-2-4-8-17/h2-4,7-8,11,14,16,19H,5-6,9-10,12-13,15H2,1H3
• InChIKey: HYZCHUGNAROATJ-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

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

CALCULATED PROPERTIES

JChem

• H Acceptors: 2
• H Donor: 0
• LogD (pH = 5.5): 1.0311722
• LogD (pH = 7.4): 2.7597005
• Log P: 3.9935923
• Molar Refractivity: 101.2345 cm^3
• Polarizability: 38.713657 Å^3
• Polar Surface Area: 23.55 Å^2
• Rotatable Bonds: 6
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 2
• H Donor: 0
• Log P: 3.94
• LOG S: -4.14
• Polar Surface Area: 23.55 Å^2
• Rotatable Bonds: 6