{2-[3-(1H-1,3-benzodiazol-2-ylmethyl)piperidin-1-yl]-1,3-thiazol-4-yl}methanol

• ChemBase ID: 737597
• Molecular Formular: C17H20N4OS
• Molecular Mass: 328.4319
• Monoisotopic Mass: 328.13578228
• SMILES: c1(nc(cs1)CO)N1CC(Cc2nc3c([nH]2)cccc3)CCC1
• Canonical SMILES: OCc1csc(n1)N1CCCC(C1)Cc1nc2c([nH]1)cccc2
• InChI: InChI=1S/C17H20N4OS/c22-10-13-11-23-17(18-13)21-7-3-4-12(9-21)8-16-19-14-5-1-2-6-15(14)20-16/h1-2,5-6,11-12,22H,3-4,7-10H2,(H,19,20)
• InChIKey: QXOBVJSZPUVROG-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: {2-[3-(1H-1,3-benzodiazol-2-ylmethyl)piperidin-1-yl]-1,3-thiazol-4-yl}methanol
• IUPAC Traditional name: {2-[3-(1H-1,3-benzodiazol-2-ylmethyl)piperidin-1-yl]-1,3-thiazol-4-yl}methanol
• Synonyms: {2-[3-(1H-benzimidazol-2-ylmethyl)-1-piperidinyl]-1,3-thiazol-4-yl}methanol

CALCULATED PROPERTIES

JChem

• Acid pKa: 12.5029545
• H Acceptors: 4
• H Donor: 2
• LogD (pH = 5.5): 2.0184097
• LogD (pH = 7.4): 2.6616044
• Log P: 2.6840348
• Molar Refractivity: 91.1075 cm^3
• Polarizability: 35.839172 Å^3
• Polar Surface Area: 65.04 Å^2
• Rotatable Bonds: 4
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 3
• H Donor: 2
• Log P: 1.17
• LOG S: -2.59
• Polar Surface Area: 65.04 Å^2
• Rotatable Bonds: 4