4-(1H-1,3-benzodiazol-1-yl)-1-[(5-methylthiophen-2-yl)methyl]piperidine-4-carboxylic acid

• ChemBase ID: 567050
• Molecular Formular: C19H21N3O2S
• Molecular Mass: 355.45394
• Monoisotopic Mass: 355.13544793
• SMILES: n1(C2(C(=O)O)CCN(Cc3sc(cc3)C)CC2)cnc2c1cccc2
• Canonical SMILES: Cc1ccc(s1)CN1CCC(CC1)(C(=O)O)n1cnc2c1cccc2
• InChI: InChI=1S/C19H21N3O2S/c1-14-6-7-15(25-14)12-21-10-8-19(9-11-21,18(23)24)22-13-20-16-4-2-3-5-17(16)22/h2-7,13H,8-12H2,1H3,(H,23,24)
• InChIKey: AMHRYHXSSCEHSZ-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 4-(1H-1,3-benzodiazol-1-yl)-1-[(5-methylthiophen-2-yl)methyl]piperidine-4-carboxylic acid
• IUPAC Traditional name: 4-(1,3-benzodiazol-1-yl)-1-[(5-methylthiophen-2-yl)methyl]piperidine-4-carboxylic acid
• Synonyms: 4-(1H-benzimidazol-1-yl)-1-[(5-methyl-2-thienyl)methyl]piperidine-4-carboxylic acid

CALCULATED PROPERTIES

JChem

• Acid pKa: 3.9071205
• H Acceptors: 4
• H Donor: 1
• LogD (pH = 5.5): 0.55266494
• LogD (pH = 7.4): 0.7648735
• Log P: 0.76129276
• Molar Refractivity: 97.9995 cm^3
• Polarizability: 38.843544 Å^3
• Polar Surface Area: 58.36 Å^2
• Rotatable Bonds: 4
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 4
• H Donor: 1
• Log P: 3.32
• LOG S: -6.7
• Polar Surface Area: 58.36 Å^2
• Rotatable Bonds: 4