3-{1-[1-(1,3-benzothiazol-2-ylmethyl)piperidin-4-yl]-1H-1,2,3-triazol-4-yl}propan-1-ol

• ChemBase ID: 742681
• Molecular Formular: C18H23N5OS
• Molecular Mass: 357.47312
• Monoisotopic Mass: 357.16233138
• SMILES: n1n(cc(n1)CCCO)C1CCN(Cc2nc3c(s2)cccc3)CC1
• Canonical SMILES: OCCCc1nnn(c1)C1CCN(CC1)Cc1nc2c(s1)cccc2
• InChI: InChI=1S/C18H23N5OS/c24-11-3-4-14-12-23(21-20-14)15-7-9-22(10-8-15)13-18-19-16-5-1-2-6-17(16)25-18/h1-2,5-6,12,15,24H,3-4,7-11,13H2
• InChIKey: ISZFPRPSHUQIIC-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 3-{1-[1-(1,3-benzothiazol-2-ylmethyl)piperidin-4-yl]-1H-1,2,3-triazol-4-yl}propan-1-ol
• IUPAC Traditional name: 3-{1-[1-(1,3-benzothiazol-2-ylmethyl)piperidin-4-yl]-1,2,3-triazol-4-yl}propan-1-ol
• Synonyms: 3-{1-[1-(1,3-benzothiazol-2-ylmethyl)-4-piperidinyl]-1H-1,2,3-triazol-4-yl}-1-propanol

CALCULATED PROPERTIES

JChem

• Acid pKa: 15.960429
• H Acceptors: 5
• H Donor: 1
• LogD (pH = 5.5): -0.24062708
• LogD (pH = 7.4): 1.425949
• Log P: 1.8246977
• Molar Refractivity: 109.5279 cm^3
• Polarizability: 38.980732 Å^3
• Polar Surface Area: 67.07 Å^2
• Rotatable Bonds: 6
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 5
• H Donor: 1
• Log P: 0.82
• LOG S: -1.5
• Polar Surface Area: 67.07 Å^2
• Rotatable Bonds: 6