3-[({[2-(pyrrolidin-1-yl)-1,3-thiazol-4-yl]methyl}amino)methyl]piperidin-3-ol

• ChemBase ID: 691703
• Molecular Formular: C14H24N4OS
• Molecular Mass: 296.43156
• Monoisotopic Mass: 296.16708241
• SMILES: c1(nc(cs1)CNCC1(O)CNCCC1)N1CCCC1
• Canonical SMILES: OC1(CNCc2csc(n2)N2CCCC2)CCCNC1
• InChI: InChI=1S/C14H24N4OS/c19-14(4-3-5-15-10-14)11-16-8-12-9-20-13(17-12)18-6-1-2-7-18/h9,15-16,19H,1-8,10-11H2
• InChIKey: DSBUZCZQKGOKKF-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

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

CALCULATED PROPERTIES

JChem

• Acid pKa: 14.058763
• H Acceptors: 5
• H Donor: 3
• LogD (pH = 5.5): -3.394158
• LogD (pH = 7.4): -1.6087217
• Log P: 0.80477846
• Molar Refractivity: 81.5526 cm^3
• Polarizability: 31.71582 Å^3
• Polar Surface Area: 60.42 Å^2
• Rotatable Bonds: 5
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 4
• H Donor: 3
• Log P: -0.51
• LOG S: 0.08
• Polar Surface Area: 60.42 Å^2
• Rotatable Bonds: 5