1-(1-{[1-(4,5,6,7-tetrahydro-1,3-benzothiazol-2-ylmethyl)piperidin-4-yl]methyl}-1H-1,2,3-triazol-4-yl)ethan-1-ol

• ChemBase ID: 704891
• Molecular Formular: C18H27N5OS
• Molecular Mass: 361.50488
• Monoisotopic Mass: 361.19363151
• SMILES: c1(nnn(c1)CC1CCN(Cc2nc3c(s2)CCCC3)CC1)C(O)C
• Canonical SMILES: CC(c1nnn(c1)CC1CCN(CC1)Cc1nc2c(s1)CCCC2)O
• InChI: InChI=1S/C18H27N5OS/c1-13(24)16-11-23(21-20-16)10-14-6-8-22(9-7-14)12-18-19-15-4-2-3-5-17(15)25-18/h11,13-14,24H,2-10,12H2,1H3
• InChIKey: NQSAJNJSESOFHN-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 1-(1-{[1-(4,5,6,7-tetrahydro-1,3-benzothiazol-2-ylmethyl)piperidin-4-yl]methyl}-1H-1,2,3-triazol-4-yl)ethan-1-ol
• IUPAC Traditional name: 1-(1-{[1-(4,5,6,7-tetrahydro-1,3-benzothiazol-2-ylmethyl)piperidin-4-yl]methyl}-1,2,3-triazol-4-yl)ethanol
• Synonyms: 1-(1-{[1-(4,5,6,7-tetrahydro-1,3-benzothiazol-2-ylmethyl)-4-piperidinyl]methyl}-1H-1,2,3-triazol-4-yl)ethanol

CALCULATED PROPERTIES

JChem

• Acid pKa: 13.818934
• H Acceptors: 5
• H Donor: 1
• LogD (pH = 5.5): 0.1365076
• LogD (pH = 7.4): 1.8381406
• Log P: 2.305565
• Molar Refractivity: 110.5196 cm^3
• Polarizability: 38.03242 Å^3
• Polar Surface Area: 67.07 Å^2
• Rotatable Bonds: 5
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 5
• H Donor: 1
• Log P: 1.12
• LOG S: -1.79
• Polar Surface Area: 67.07 Å^2
• Rotatable Bonds: 5