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

• ChemBase ID: 590220
• Molecular Formular: C20H26N6OS
• Molecular Mass: 398.52504
• Monoisotopic Mass: 398.18888048
• SMILES: c1(nc2c(s1)cccc2)N1CCC(Cn2nnc(c2)CN2CC(CC2)O)CC1
• Canonical SMILES: OC1CCN(C1)Cc1nnn(c1)CC1CCN(CC1)c1nc2c(s1)cccc2
• InChI: InChI=1S/C20H26N6OS/c27-17-7-8-24(14-17)12-16-13-26(23-22-16)11-15-5-9-25(10-6-15)20-21-18-3-1-2-4-19(18)28-20/h1-4,13,15,17,27H,5-12,14H2
• InChIKey: JRXCHTCNDVYETN-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

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

CALCULATED PROPERTIES

JChem

• Acid pKa: 14.846585
• H Acceptors: 6
• H Donor: 1
• LogD (pH = 5.5): 1.1360652
• LogD (pH = 7.4): 2.3959968
• Log P: 2.5042017
• Molar Refractivity: 121.5094 cm^3
• Polarizability: 43.13786 Å^3
• Polar Surface Area: 70.31 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: 2.01
• LOG S: -2.81
• Polar Surface Area: 70.31 Å^2
• Rotatable Bonds: 5