N-methyl-N-[(1-phenylpyrrolidin-3-yl)methyl]-4-(thiophen-2-yl)butanamide

• ChemBase ID: 315196
• Molecular Formular: C20H26N2OS
• Molecular Mass: 342.49824
• Monoisotopic Mass: 342.17658446
• SMILES: N1(CC(CN(C(=O)CCCc2sccc2)C)CC1)c1ccccc1
• Canonical SMILES: O=C(N(CC1CCN(C1)c1ccccc1)C)CCCc1cccs1
• InChI: InChI=1S/C20H26N2OS/c1-21(20(23)11-5-9-19-10-6-14-24-19)15-17-12-13-22(16-17)18-7-3-2-4-8-18/h2-4,6-8,10,14,17H,5,9,11-13,15-16H2,1H3
• InChIKey: CDOKCAUJVDFEPF-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: N-methyl-N-[(1-phenylpyrrolidin-3-yl)methyl]-4-(thiophen-2-yl)butanamide
• IUPAC Traditional name: N-methyl-N-[(1-phenylpyrrolidin-3-yl)methyl]-4-(thiophen-2-yl)butanamide
• Synonyms: N-methyl-N-[(1-phenyl-3-pyrrolidinyl)methyl]-4-(2-thienyl)butanamide

CALCULATED PROPERTIES

JChem

• H Acceptors: 2
• H Donor: 0
• LogD (pH = 5.5): 3.8774192
• LogD (pH = 7.4): 4.02666
• Log P: 4.0289373
• Molar Refractivity: 101.2949 cm^3
• Polarizability: 38.608383 Å^3
• Polar Surface Area: 23.55 Å^2
• Rotatable Bonds: 7
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 1
• H Donor: 0
• Log P: 3.37
• LOG S: -4.58
• Polar Surface Area: 23.55 Å^2
• Rotatable Bonds: 7