1-[(2R,6R)-6-methyl-2-(prop-2-en-1-yl)-1,2,3,6-tetrahydropyridin-1-yl]-2-(piperazin-1-yl)ethan-1-one

• ChemBase ID: 821691
• Molecular Formular: C15H25N3O
• Molecular Mass: 263.3785
• Monoisotopic Mass: 263.19976244
• SMILES: C(=O)(N1[C@@H](C=CC[C@H]1CC=C)C)CN1CCNCC1
• Canonical SMILES: C=CC[C@@H]1CC=C[C@H](N1C(=O)CN1CCNCC1)C
• InChI: InChI=1S/C15H25N3O/c1-3-5-14-7-4-6-13(2)18(14)15(19)12-17-10-8-16-9-11-17/h3-4,6,13-14,16H,1,5,7-12H2,2H3/t13-,14-/m1/s1
• InChIKey: ZUWZGYDFVSYSNE-ZIAGYGMSSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 1-[(2R,6R)-6-methyl-2-(prop-2-en-1-yl)-1,2,3,6-tetrahydropyridin-1-yl]-2-(piperazin-1-yl)ethan-1-one
• IUPAC Traditional name: 1-[(2R,6R)-2-methyl-6-(prop-2-en-1-yl)-5,6-dihydro-2H-pyridin-1-yl]-2-(piperazin-1-yl)ethanone
• Synonyms: 1-{2-[(2R*,6R*)-2-allyl-6-methyl-3,6-dihydropyridin-1(2H)-yl]-2-oxoethyl}piperazine

CALCULATED PROPERTIES

JChem

• H Acceptors: 3
• H Donor: 1
• LogD (pH = 5.5): -2.1167614
• LogD (pH = 7.4): -0.61432844
• Log P: 0.913239
• Molar Refractivity: 79.555 cm^3
• Polarizability: 30.684214 Å^3
• Polar Surface Area: 35.58 Å^2
• Rotatable Bonds: 4
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 3
• H Donor: 1
• Log P: 2.29
• LOG S: -3.08
• Polar Surface Area: 35.58 Å^2
• Rotatable Bonds: 4