[1-(dimethyl-1,3-thiazole-4-carbonyl)piperidin-2-yl]methanamine

• ChemBase ID: 743401
• Molecular Formular: C12H19N3OS
• Molecular Mass: 253.36376
• Monoisotopic Mass: 253.12488324
• SMILES: c1(C(=O)N2C(CN)CCCC2)nc(sc1C)C
• Canonical SMILES: NCC1CCCCN1C(=O)c1nc(sc1C)C
• InChI: InChI=1S/C12H19N3OS/c1-8-11(14-9(2)17-8)12(16)15-6-4-3-5-10(15)7-13/h10H,3-7,13H2,1-2H3
• InChIKey: HEWJWKMHNUPWQI-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: [1-(dimethyl-1,3-thiazole-4-carbonyl)piperidin-2-yl]methanamine
• IUPAC Traditional name: [1-(dimethyl-1,3-thiazole-4-carbonyl)piperidin-2-yl]methanamine
• Synonyms: ({1-[(2,5-dimethyl-1,3-thiazol-4-yl)carbonyl]piperidin-2-yl}methyl)amine

CALCULATED PROPERTIES

JChem

• H Acceptors: 3
• H Donor: 1
• LogD (pH = 5.5): -1.7462597
• LogD (pH = 7.4): -0.5620724
• Log P: 1.1979563
• Molar Refractivity: 69.0252 cm^3
• Polarizability: 26.343002 Å^3
• Polar Surface Area: 59.22 Å^2
• Rotatable Bonds: 2
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 3
• H Donor: 1
• Log P: -0.2
• LOG S: -2.19
• Polar Surface Area: 59.22 Å^2
• Rotatable Bonds: 2