1-{3-[benzyl(methyl)amino]piperidin-1-yl}-2-(thiophen-3-yl)ethan-1-one

• ChemBase ID: 646161
• Molecular Formular: C19H24N2OS
• Molecular Mass: 328.47166
• Monoisotopic Mass: 328.1609344
• SMILES: N1(C(=O)Cc2cscc2)CC(N(Cc2ccccc2)C)CCC1
• Canonical SMILES: CN(C1CCCN(C1)C(=O)Cc1cscc1)Cc1ccccc1
• InChI: InChI=1S/C19H24N2OS/c1-20(13-16-6-3-2-4-7-16)18-8-5-10-21(14-18)19(22)12-17-9-11-23-15-17/h2-4,6-7,9,11,15,18H,5,8,10,12-14H2,1H3
• InChIKey: IOTBBVGFPQSQCF-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 1-{3-[benzyl(methyl)amino]piperidin-1-yl}-2-(thiophen-3-yl)ethan-1-one
• IUPAC Traditional name: 1-{3-[benzyl(methyl)amino]piperidin-1-yl}-2-(thiophen-3-yl)ethanone
• Synonyms: N-benzyl-N-methyl-1-(3-thienylacetyl)-3-piperidinamine

CALCULATED PROPERTIES

JChem

• H Acceptors: 2
• H Donor: 0
• LogD (pH = 5.5): 0.18584365
• LogD (pH = 7.4): 1.8779894
• Log P: 3.2405279
• Molar Refractivity: 95.9299 cm^3
• Polarizability: 37.149643 Å^3
• Polar Surface Area: 23.55 Å^2
• Rotatable Bonds: 5
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 2
• H Donor: 0
• Log P: 4.8
• LOG S: -2.61
• Polar Surface Area: 23.55 Å^2
• Rotatable Bonds: 5