(2E)-1-{3-[benzyl(methyl)amino]piperidin-1-yl}-3-(pyridin-4-yl)prop-2-en-1-one

• ChemBase ID: 552489
• Molecular Formular: C21H25N3O
• Molecular Mass: 335.4427
• Monoisotopic Mass: 335.19976244
• SMILES: N1(C(=O)/C=C/c2ccncc2)CC(N(Cc2ccccc2)C)CCC1
• Canonical SMILES: CN(C1CCCN(C1)C(=O)/C=C/c1ccncc1)Cc1ccccc1
• InChI: InChI=1S/C21H25N3O/c1-23(16-19-6-3-2-4-7-19)20-8-5-15-24(17-20)21(25)10-9-18-11-13-22-14-12-18/h2-4,6-7,9-14,20H,5,8,15-17H2,1H3/b10-9+
• InChIKey: ZUKFVAQPJPHTFW-MDZDMXLPSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: (2E)-1-{3-[benzyl(methyl)amino]piperidin-1-yl}-3-(pyridin-4-yl)prop-2-en-1-one
• IUPAC Traditional name: (2E)-1-{3-[benzyl(methyl)amino]piperidin-1-yl}-3-(pyridin-4-yl)prop-2-en-1-one
• Synonyms: N-benzyl-N-methyl-1-[(2E)-3-(4-pyridinyl)-2-propenoyl]-3-piperidinamine

CALCULATED PROPERTIES

JChem

• H Acceptors: 3
• H Donor: 0
• LogD (pH = 5.5): -0.4168623
• LogD (pH = 7.4): 1.4034317
• Log P: 2.7675056
• Molar Refractivity: 102.3615 cm^3
• Polarizability: 39.301113 Å^3
• Polar Surface Area: 36.44 Å^2
• Rotatable Bonds: 5
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 3
• H Donor: 0
• Log P: 3.08
• LOG S: -2.83
• Polar Surface Area: 36.44 Å^2
• Rotatable Bonds: 5