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

• ChemBase ID: 481660
• Molecular Formular: C21H26N4O
• Molecular Mass: 350.45734
• Monoisotopic Mass: 350.21066147
• SMILES: N1(C(=O)/C=C/c2ccncc2)CC(N(Cc2ccncc2)CC)CCC1
• Canonical SMILES: CCN(C1CCCN(C1)C(=O)/C=C/c1ccncc1)Cc1ccncc1
• InChI: InChI=1S/C21H26N4O/c1-2-24(16-19-9-13-23-14-10-19)20-4-3-15-25(17-20)21(26)6-5-18-7-11-22-12-8-18/h5-14,20H,2-4,15-17H2,1H3/b6-5+
• InChIKey: VQQGRHLLUXVAKP-AATRIKPKSA-N

NAMES AND DATABASE IDS

Names

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

CALCULATED PROPERTIES

JChem

• Polarizability: 40.226112 Å^3
• Polar Surface Area: 49.33 Å^2
• Rotatable Bonds: 6
• Lipinski's Rule of Five: true
• H Acceptors: 4
• H Donor: 0
• LogD (pH = 5.5): -1.1107175
• LogD (pH = 7.4): 0.7670029
• Log P: 1.906641
• Molar Refractivity: 104.9532 cm^3

供应商提供(Chembridge)

• Polar Surface Area: 49.33 Å^2
• Rotatable Bonds: 5
• H Acceptors: 4
• H Donor: 0
• Log P: 2.11
• LOG S: -2.29