N-ethyl-N-({1-[2-(3-methoxyphenyl)ethyl]piperidin-3-yl}methyl)-5-methylthiophene-2-carboxamide

• ChemBase ID: 395438
• Molecular Formular: C23H32N2O2S
• Molecular Mass: 400.57738
• Monoisotopic Mass: 400.21844927
• SMILES: c1(C(=O)N(CC2CN(CCc3cc(OC)ccc3)CCC2)CC)sc(cc1)C
• Canonical SMILES: CCN(C(=O)c1ccc(s1)C)CC1CCCN(C1)CCc1cccc(c1)OC
• InChI: InChI=1S/C23H32N2O2S/c1-4-25(23(26)22-11-10-18(2)28-22)17-20-8-6-13-24(16-20)14-12-19-7-5-9-21(15-19)27-3/h5,7,9-11,15,20H,4,6,8,12-14,16-17H2,1-3H3
• InChIKey: UTWGJIZTKRZUBK-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: N-ethyl-N-({1-[2-(3-methoxyphenyl)ethyl]piperidin-3-yl}methyl)-5-methylthiophene-2-carboxamide
• IUPAC Traditional name: N-ethyl-N-({1-[2-(3-methoxyphenyl)ethyl]piperidin-3-yl}methyl)-5-methylthiophene-2-carboxamide
• Synonyms: N-ethyl-N-({1-[2-(3-methoxyphenyl)ethyl]-3-piperidinyl}methyl)-5-methyl-2-thiophenecarboxamide

CALCULATED PROPERTIES

JChem

• H Acceptors: 3
• H Donor: 0
• LogD (pH = 5.5): 1.460025
• LogD (pH = 7.4): 3.1214523
• Log P: 4.571215
• Molar Refractivity: 117.6257 cm^3
• Polarizability: 44.835842 Å^3
• Polar Surface Area: 32.78 Å^2
• Rotatable Bonds: 8
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 3
• H Donor: 0
• Log P: 3.93
• LOG S: -3.98
• Polar Surface Area: 32.78 Å^2
• Rotatable Bonds: 6