N-[(4-ethyl-2-methyl-1,3-thiazol-5-yl)methyl]piperidin-3-amine

• ChemBase ID: 831824
• Molecular Formular: C12H21N3S
• Molecular Mass: 239.38024
• Monoisotopic Mass: 239.14561869
• SMILES: n1c(c(sc1C)CNC1CNCCC1)CC
• Canonical SMILES: CCc1nc(sc1CNC1CCCNC1)C
• InChI: InChI=1S/C12H21N3S/c1-3-11-12(16-9(2)15-11)8-14-10-5-4-6-13-7-10/h10,13-14H,3-8H2,1-2H3
• InChIKey: XXLFVRQZSQBJJY-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: N-[(4-ethyl-2-methyl-1,3-thiazol-5-yl)methyl]piperidin-3-amine
• IUPAC Traditional name: N-[(4-ethyl-2-methyl-1,3-thiazol-5-yl)methyl]piperidin-3-amine
• Synonyms: N-[(4-ethyl-2-methyl-1,3-thiazol-5-yl)methyl]piperidin-3-amine

CALCULATED PROPERTIES

JChem

• H Acceptors: 3
• H Donor: 2
• LogD (pH = 5.5): -2.4468167
• LogD (pH = 7.4): -0.73942
• Log P: 1.3789587
• Molar Refractivity: 67.8932 cm^3
• Polarizability: 26.83087 Å^3
• Polar Surface Area: 36.95 Å^2
• Rotatable Bonds: 4
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 3
• H Donor: 2
• Log P: 1.53
• LOG S: -1.25
• Polar Surface Area: 36.95 Å^2
• Rotatable Bonds: 4