N-{1-[1-(2,1,3-benzothiadiazol-5-ylmethyl)piperidin-4-yl]-2-phenylethyl}-N-methylthiophene-3-carboxamide

• ChemBase ID: 712036
• Molecular Formular: C26H28N4OS2
• Molecular Mass: 476.65672
• Monoisotopic Mass: 476.17045354
• SMILES: C(=O)(c1cscc1)N(C(C1CCN(Cc2cc3c(nsn3)cc2)CC1)Cc1ccccc1)C
• Canonical SMILES: CN(C(=O)c1cscc1)C(C1CCN(CC1)Cc1ccc2c(c1)nsn2)Cc1ccccc1
• InChI: InChI=1S/C26H28N4OS2/c1-29(26(31)22-11-14-32-18-22)25(16-19-5-3-2-4-6-19)21-9-12-30(13-10-21)17-20-7-8-23-24(15-20)28-33-27-23/h2-8,11,14-15,18,21,25H,9-10,12-13,16-17H2,1H3
• InChIKey: CNRNTQIEAQZOJK-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: N-{1-[1-(2,1,3-benzothiadiazol-5-ylmethyl)piperidin-4-yl]-2-phenylethyl}-N-methylthiophene-3-carboxamide
• IUPAC Traditional name: N-{1-[1-(2,1,3-benzothiadiazol-5-ylmethyl)piperidin-4-yl]-2-phenylethyl}-N-methylthiophene-3-carboxamide
• Synonyms: N-{1-[1-(2,1,3-benzothiadiazol-5-ylmethyl)-4-piperidinyl]-2-phenylethyl}-N-methyl-3-thiophenecarboxamide

CALCULATED PROPERTIES

JChem

• H Acceptors: 4
• H Donor: 0
• LogD (pH = 5.5): 3.0859518
• LogD (pH = 7.4): 4.840011
• Log P: 5.4800906
• Molar Refractivity: 136.4375 cm^3
• Polarizability: 52.843956 Å^3
• Polar Surface Area: 49.33 Å^2
• Rotatable Bonds: 7
• Lipinski's Rule of Five: false

供应商提供(Chembridge)

• H Acceptors: 4
• H Donor: 0
• Log P: 4.56
• LOG S: -4.84
• Polar Surface Area: 49.33 Å^2
• Rotatable Bonds: 7