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

• ChemBase ID: 608325
• Molecular Formular: C17H20N4OS
• Molecular Mass: 328.4319
• Monoisotopic Mass: 328.13578228
• SMILES: n1c([nH]c2c1c(ccc2)C)C1CN(c2nc(cs2)CO)CCC1
• Canonical SMILES: OCc1csc(n1)N1CCCC(C1)c1nc2c([nH]1)cccc2C
• InChI: InChI=1S/C17H20N4OS/c1-11-4-2-6-14-15(11)20-16(19-14)12-5-3-7-21(8-12)17-18-13(9-22)10-23-17/h2,4,6,10,12,22H,3,5,7-9H2,1H3,(H,19,20)
• InChIKey: VSRWZLWQXHUMSP-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

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

CALCULATED PROPERTIES

JChem

• Acid pKa: 12.731348
• H Acceptors: 4
• H Donor: 2
• LogD (pH = 5.5): 2.376626
• LogD (pH = 7.4): 3.0608203
• Log P: 3.0868084
• Molar Refractivity: 91.4966 cm^3
• Polarizability: 35.761253 Å^3
• Polar Surface Area: 65.04 Å^2
• Rotatable Bonds: 3
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 3
• H Donor: 2
• Log P: 1.42
• LOG S: -2.81
• Polar Surface Area: 65.04 Å^2
• Rotatable Bonds: 3