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

• ChemBase ID: 409228
• Molecular Formular: C21H28N2O2S
• Molecular Mass: 372.52422
• Monoisotopic Mass: 372.18714915
• SMILES: c1(C(=O)N(CC2CCN(CCc3c(OC)cccc3)CC2)C)cscc1
• Canonical SMILES: COc1ccccc1CCN1CCC(CC1)CN(C(=O)c1ccsc1)C
• InChI: InChI=1S/C21H28N2O2S/c1-22(21(24)19-10-14-26-16-19)15-17-7-11-23(12-8-17)13-9-18-5-3-4-6-20(18)25-2/h3-6,10,14,16-17H,7-9,11-13,15H2,1-2H3
• InChIKey: ZUASUZOCWUGCDC-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

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

CALCULATED PROPERTIES

JChem

• H Acceptors: 3
• H Donor: 0
• LogD (pH = 5.5): 0.28276247
• LogD (pH = 7.4): 1.9438227
• Log P: 3.39455
• Molar Refractivity: 108.1355 cm^3
• Polarizability: 41.22807 Å^3
• Polar Surface Area: 32.78 Å^2
• Rotatable Bonds: 7
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 3
• H Donor: 0
• Log P: 3.08
• LOG S: -3.76
• Polar Surface Area: 32.78 Å^2
• Rotatable Bonds: 6