(2E)-1-{3-[methyl(2-phenylethyl)amino]piperidin-1-yl}-3-(thiophen-2-yl)prop-2-en-1-one

• ChemBase ID: 413540
• Molecular Formular: C21H26N2OS
• Molecular Mass: 354.50894
• Monoisotopic Mass: 354.17658446
• SMILES: N1(C(=O)/C=C/c2sccc2)CC(N(CCc2ccccc2)C)CCC1
• Canonical SMILES: CN(C1CCCN(C1)C(=O)/C=C/c1cccs1)CCc1ccccc1
• InChI: InChI=1S/C21H26N2OS/c1-22(15-13-18-7-3-2-4-8-18)19-9-5-14-23(17-19)21(24)12-11-20-10-6-16-25-20/h2-4,6-8,10-12,16,19H,5,9,13-15,17H2,1H3/b12-11+
• InChIKey: RAUFSOCEZJUEFP-VAWYXSNFSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: (2E)-1-{3-[methyl(2-phenylethyl)amino]piperidin-1-yl}-3-(thiophen-2-yl)prop-2-en-1-one
• IUPAC Traditional name: (2E)-1-{3-[methyl(2-phenylethyl)amino]piperidin-1-yl}-3-(thiophen-2-yl)prop-2-en-1-one
• Synonyms: N-methyl-N-(2-phenylethyl)-1-[(2E)-3-(2-thienyl)-2-propenoyl]-3-piperidinamine

CALCULATED PROPERTIES

JChem

• Molar Refractivity: 106.1633 cm^3
• Polarizability: 40.602425 Å^3
• Polar Surface Area: 23.55 Å^2
• Rotatable Bonds: 6
• Lipinski's Rule of Five: true
• H Acceptors: 2
• H Donor: 0
• LogD (pH = 5.5): 0.99822825
• LogD (pH = 7.4): 2.602847
• Log P: 4.1867204

供应商提供(Chembridge)

• Polar Surface Area: 23.55 Å^2
• Rotatable Bonds: 6
• H Acceptors: 2
• H Donor: 0
• Log P: 4.45
• LOG S: -4.39