N-ethyl-N-(pyridin-4-ylmethyl)-1-(1,3-thiazol-2-ylmethyl)piperidin-3-amine

• ChemBase ID: 499804
• Molecular Formular: C17H24N4S
• Molecular Mass: 316.46426
• Monoisotopic Mass: 316.17216779
• SMILES: n1c(scc1)CN1CC(N(Cc2ccncc2)CC)CCC1
• Canonical SMILES: CCN(C1CCCN(C1)Cc1nccs1)Cc1ccncc1
• InChI: InChI=1S/C17H24N4S/c1-2-21(12-15-5-7-18-8-6-15)16-4-3-10-20(13-16)14-17-19-9-11-22-17/h5-9,11,16H,2-4,10,12-14H2,1H3
• InChIKey: STNCXEUGMYVPLH-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: N-ethyl-N-(pyridin-4-ylmethyl)-1-(1,3-thiazol-2-ylmethyl)piperidin-3-amine
• IUPAC Traditional name: N-ethyl-N-(pyridin-4-ylmethyl)-1-(1,3-thiazol-2-ylmethyl)piperidin-3-amine
• Synonyms: N-ethyl-N-(4-pyridinylmethyl)-1-(1,3-thiazol-2-ylmethyl)-3-piperidinamine

CALCULATED PROPERTIES

JChem

• H Acceptors: 4
• H Donor: 0
• LogD (pH = 5.5): -1.2998749
• LogD (pH = 7.4): 0.2238999
• Log P: 1.9944196
• Molar Refractivity: 91.5707 cm^3
• Polarizability: 35.69289 Å^3
• Polar Surface Area: 32.26 Å^2
• Rotatable Bonds: 6
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 4
• H Donor: 0
• Log P: 2.11
• LOG S: -0.58
• Polar Surface Area: 32.26 Å^2
• Rotatable Bonds: 5