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

• ChemBase ID: 403405
• Molecular Formular: C14H25N3OS
• Molecular Mass: 283.4328
• Monoisotopic Mass: 283.17183344
• SMILES: n1c(c(sc1CCCNCC1(O)CNCCC1)C)C
• Canonical SMILES: Cc1sc(nc1C)CCCNCC1(O)CCCNC1
• InChI: InChI=1S/C14H25N3OS/c1-11-12(2)19-13(17-11)5-3-7-15-9-14(18)6-4-8-16-10-14/h15-16,18H,3-10H2,1-2H3
• InChIKey: MKZIBZJERMKLQW-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 3-({[3-(dimethyl-1,3-thiazol-2-yl)propyl]amino}methyl)piperidin-3-ol
• IUPAC Traditional name: 3-({[3-(dimethyl-1,3-thiazol-2-yl)propyl]amino}methyl)piperidin-3-ol
• Synonyms: 3-({[3-(4,5-dimethyl-1,3-thiazol-2-yl)propyl]amino}methyl)piperidin-3-ol

CALCULATED PROPERTIES

JChem

• Acid pKa: 14.059942
• H Acceptors: 4
• H Donor: 3
• LogD (pH = 5.5): -4.7323933
• LogD (pH = 7.4): -2.394893
• Log P: 0.9012866
• Molar Refractivity: 79.0611 cm^3
• Polarizability: 31.05902 Å^3
• Polar Surface Area: 57.18 Å^2
• Rotatable Bonds: 6
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 4
• H Donor: 3
• Log P: 1.29
• LOG S: -1.36
• Polar Surface Area: 57.18 Å^2
• Rotatable Bonds: 6