(2E)-N-[(1-methylpiperidin-3-yl)methyl]-N-(2-phenylethyl)-3-(thiophen-2-yl)prop-2-enamide

• ChemBase ID: 726276
• Molecular Formular: C22H28N2OS
• Molecular Mass: 368.53552
• Monoisotopic Mass: 368.19223453
• SMILES: C(=O)(N(CC1CN(CCC1)C)CCc1ccccc1)/C=C/c1sccc1
• Canonical SMILES: CN1CCCC(C1)CN(C(=O)/C=C/c1cccs1)CCc1ccccc1
• InChI: InChI=1S/C22H28N2OS/c1-23-14-5-9-20(17-23)18-24(15-13-19-7-3-2-4-8-19)22(25)12-11-21-10-6-16-26-21/h2-4,6-8,10-12,16,20H,5,9,13-15,17-18H2,1H3/b12-11+
• InChIKey: YKJQUZYKIIOUOI-VAWYXSNFSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: (2E)-N-[(1-methylpiperidin-3-yl)methyl]-N-(2-phenylethyl)-3-(thiophen-2-yl)prop-2-enamide
• IUPAC Traditional name: (2E)-N-[(1-methylpiperidin-3-yl)methyl]-N-(2-phenylethyl)-3-(thiophen-2-yl)prop-2-enamide
• Synonyms: (2E)-N-[(1-methyl-3-piperidinyl)methyl]-N-(2-phenylethyl)-3-(2-thienyl)acrylamide

CALCULATED PROPERTIES

JChem

• H Acceptors: 2
• H Donor: 0
• LogD (pH = 5.5): 1.1075518
• LogD (pH = 7.4): 2.7609398
• Log P: 4.231475
• Molar Refractivity: 111.1033 cm^3
• Polarizability: 42.52472 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: 2
• H Donor: 0
• Log P: 4.82
• LOG S: -4.33
• Polar Surface Area: 23.55 Å^2
• Rotatable Bonds: 7