N-ethyl-N-({1-[2-(3-methoxyphenyl)ethyl]piperidin-3-yl}methyl)thiophene-2-carboxamide

• ChemBase ID: 764293
• Molecular Formular: C22H30N2O2S
• Molecular Mass: 386.5508
• Monoisotopic Mass: 386.20279921
• SMILES: C(=O)(N(CC1CN(CCc2cc(OC)ccc2)CCC1)CC)c1sccc1
• Canonical SMILES: CCN(C(=O)c1cccs1)CC1CCCN(C1)CCc1cccc(c1)OC
• InChI: InChI=1S/C22H30N2O2S/c1-3-24(22(25)21-10-6-14-27-21)17-19-8-5-12-23(16-19)13-11-18-7-4-9-20(15-18)26-2/h4,6-7,9-10,14-15,19H,3,5,8,11-13,16-17H2,1-2H3
• InChIKey: AKAPWCDFSQZBKW-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

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

CALCULATED PROPERTIES

供应商提供(Chembridge)

• LOG S: -3.57
• Polar Surface Area: 32.78 Å^2
• Rotatable Bonds: 6
• H Acceptors: 3
• H Donor: 0
• Log P: 3.44

JChem

• Molar Refractivity: 112.5694 cm^3
• Polarizability: 43.074444 Å^3
• Polar Surface Area: 32.78 Å^2
• Rotatable Bonds: 8
• Lipinski's Rule of Five: true
• H Acceptors: 3
• H Donor: 0
• LogD (pH = 5.5): 0.8218311
• LogD (pH = 7.4): 2.4878857
• Log P: 3.9253542