N-({1-[(1-methyl-1H-1,3-benzodiazol-2-yl)methyl]piperidin-3-yl}methyl)thiophene-2-carboxamide

• ChemBase ID: 498336
• Molecular Formular: C20H24N4OS
• Molecular Mass: 368.49576
• Monoisotopic Mass: 368.16708241
• SMILES: c1(nc2c(n1C)cccc2)CN1CC(CNC(=O)c2sccc2)CCC1
• Canonical SMILES: O=C(c1cccs1)NCC1CCCN(C1)Cc1nc2c(n1C)cccc2
• InChI: InChI=1S/C20H24N4OS/c1-23-17-8-3-2-7-16(17)22-19(23)14-24-10-4-6-15(13-24)12-21-20(25)18-9-5-11-26-18/h2-3,5,7-9,11,15H,4,6,10,12-14H2,1H3,(H,21,25)
• InChIKey: OTWOYAKCDKGMRS-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

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

CALCULATED PROPERTIES

JChem

• Acid pKa: 14.156063
• H Acceptors: 3
• H Donor: 1
• LogD (pH = 5.5): 0.86857337
• LogD (pH = 7.4): 2.4767752
• Log P: 2.7969809
• Molar Refractivity: 104.8401 cm^3
• Polarizability: 41.18616 Å^3
• Polar Surface Area: 50.16 Å^2
• Rotatable Bonds: 5
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 4
• H Donor: 1
• Log P: 2.6
• LOG S: -4.53
• Polar Surface Area: 50.16 Å^2
• Rotatable Bonds: 5