3-[3-(1H-1,3-benzodiazol-2-yl)piperidin-1-yl]-N-(1,3-thiazol-2-yl)propanamide

• ChemBase ID: 817951
• Molecular Formular: C18H21N5OS
• Molecular Mass: 355.45724
• Monoisotopic Mass: 355.14668132
• SMILES: c1(nc2c([nH]1)cccc2)C1CN(CCC(=O)Nc2nccs2)CCC1
• Canonical SMILES: O=C(Nc1nccs1)CCN1CCCC(C1)c1nc2c([nH]1)cccc2
• InChI: InChI=1S/C18H21N5OS/c24-16(22-18-19-8-11-25-18)7-10-23-9-3-4-13(12-23)17-20-14-5-1-2-6-15(14)21-17/h1-2,5-6,8,11,13H,3-4,7,9-10,12H2,(H,20,21)(H,19,22,24)
• InChIKey: WEFQKYMTRQXPCG-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 3-[3-(1H-1,3-benzodiazol-2-yl)piperidin-1-yl]-N-(1,3-thiazol-2-yl)propanamide
• IUPAC Traditional name: 3-[3-(1H-1,3-benzodiazol-2-yl)piperidin-1-yl]-N-(1,3-thiazol-2-yl)propanamide
• Synonyms: 3-[3-(1H-benzimidazol-2-yl)piperidin-1-yl]-N-1,3-thiazol-2-ylpropanamide

CALCULATED PROPERTIES

JChem

• Acid pKa: 10.758061
• H Acceptors: 4
• H Donor: 2
• LogD (pH = 5.5): -0.53610843
• LogD (pH = 7.4): 1.4409148
• Log P: 2.5174427
• Molar Refractivity: 98.7245 cm^3
• Polarizability: 38.66792 Å^3
• Polar Surface Area: 73.91 Å^2
• Rotatable Bonds: 5
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 4
• H Donor: 2
• Log P: 2.92
• LOG S: -4.29
• Polar Surface Area: 73.91 Å^2
• Rotatable Bonds: 5