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

• ChemBase ID: 379166
• Molecular Formular: C21H28N2O3S
• Molecular Mass: 388.52362
• Monoisotopic Mass: 388.18206377
• SMILES: C(=O)(c1sccc1)NCC1CN(Cc2cc(c(cc2)OC)OCC)CCC1
• Canonical SMILES: CCOc1cc(ccc1OC)CN1CCCC(C1)CNC(=O)c1cccs1
• InChI: InChI=1S/C21H28N2O3S/c1-3-26-19-12-16(8-9-18(19)25-2)14-23-10-4-6-17(15-23)13-22-21(24)20-7-5-11-27-20/h5,7-9,11-12,17H,3-4,6,10,13-15H2,1-2H3,(H,22,24)
• InChIKey: ACAVHHYUKFDERQ-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

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

CALCULATED PROPERTIES

JChem

• Acid pKa: 14.156063
• H Acceptors: 4
• H Donor: 1
• LogD (pH = 5.5): 0.66312516
• LogD (pH = 7.4): 2.436525
• Log P: 3.2553456
• Molar Refractivity: 109.3809 cm^3
• Polarizability: 41.989918 Å^3
• Polar Surface Area: 50.8 Å^2
• Rotatable Bonds: 8
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 4
• H Donor: 1
• Log P: 3.35
• LOG S: -4.11
• Polar Surface Area: 50.8 Å^2
• Rotatable Bonds: 5