N-({1-[(2E)-3-(4-methoxyphenyl)prop-2-en-1-yl]piperidin-3-yl}methyl)thiophene-2-carboxamide

• ChemBase ID: 346981
• Molecular Formular: C21H26N2O2S
• Molecular Mass: 370.50834
• Monoisotopic Mass: 370.17149908
• SMILES: C(=O)(c1sccc1)NCC1CN(C/C=C/c2ccc(cc2)OC)CCC1
• Canonical SMILES: COc1ccc(cc1)/C=C/CN1CCCC(C1)CNC(=O)c1cccs1
• InChI: InChI=1S/C21H26N2O2S/c1-25-19-10-8-17(9-11-19)5-2-12-23-13-3-6-18(16-23)15-22-21(24)20-7-4-14-26-20/h2,4-5,7-11,14,18H,3,6,12-13,15-16H2,1H3,(H,22,24)/b5-2+
• InChIKey: CXVRGFLPFQCOMU-GORDUTHDSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: N-({1-[(2E)-3-(4-methoxyphenyl)prop-2-en-1-yl]piperidin-3-yl}methyl)thiophene-2-carboxamide
• IUPAC Traditional name: N-({1-[(2E)-3-(4-methoxyphenyl)prop-2-en-1-yl]piperidin-3-yl}methyl)thiophene-2-carboxamide
• Synonyms: N-({1-[(2E)-3-(4-methoxyphenyl)-2-propen-1-yl]-3-piperidinyl}methyl)-2-thiophenecarboxamide

CALCULATED PROPERTIES

JChem

• Acid pKa: 14.156063
• H Acceptors: 3
• H Donor: 1
• LogD (pH = 5.5): 0.92479604
• LogD (pH = 7.4): 2.694901
• Log P: 3.6661246
• Molar Refractivity: 108.4877 cm^3
• Polarizability: 41.141354 Å^3
• Polar Surface Area: 41.57 Å^2
• Rotatable Bonds: 7
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 3
• H Donor: 1
• Log P: 3.67
• LOG S: -4.63
• Polar Surface Area: 41.57 Å^2
• Rotatable Bonds: 6