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

• ChemBase ID: 518380
• Molecular Formular: C23H28N4S
• Molecular Mass: 392.56022
• Monoisotopic Mass: 392.20346792
• SMILES: c1(ncc(s1)CN1CC(N(Cc2ccncc2)CC)CCC1)c1ccccc1
• Canonical SMILES: CCN(C1CCCN(C1)Cc1cnc(s1)c1ccccc1)Cc1ccncc1
• InChI: InChI=1S/C23H28N4S/c1-2-27(16-19-10-12-24-13-11-19)21-9-6-14-26(17-21)18-22-15-25-23(28-22)20-7-4-3-5-8-20/h3-5,7-8,10-13,15,21H,2,6,9,14,16-18H2,1H3
• InChIKey: ORHNPTHKDWTTTJ-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

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

CALCULATED PROPERTIES

JChem

• H Acceptors: 4
• H Donor: 0
• LogD (pH = 5.5): 0.5953611
• LogD (pH = 7.4): 2.2040968
• Log P: 4.0784626
• Molar Refractivity: 127.1294 cm^3
• Polarizability: 46.004654 Å^3
• Polar Surface Area: 32.26 Å^2
• Rotatable Bonds: 7
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 4
• H Donor: 0
• Log P: 4.21
• LOG S: -2.83
• Polar Surface Area: 32.26 Å^2
• Rotatable Bonds: 6