1-[(2Z)-2-chloro-3-phenylprop-2-en-1-yl]-N-ethyl-N-(pyridin-4-ylmethyl)piperidin-3-amine

• ChemBase ID: 492736
• Molecular Formular: C22H28ClN3
• Molecular Mass: 369.93082
• Monoisotopic Mass: 369.19717559
• SMILES: N1(CC(N(Cc2ccncc2)CC)CCC1)C/C(=C/c1ccccc1)/Cl
• Canonical SMILES: CCN(C1CCCN(C1)C/C(=C/c1ccccc1)/Cl)Cc1ccncc1
• InChI: InChI=1S/C22H28ClN3/c1-2-26(16-20-10-12-24-13-11-20)22-9-6-14-25(18-22)17-21(23)15-19-7-4-3-5-8-19/h3-5,7-8,10-13,15,22H,2,6,9,14,16-18H2,1H3/b21-15-
• InChIKey: MXNQVPPACRHOGK-QNGOZBTKSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 1-[(2Z)-2-chloro-3-phenylprop-2-en-1-yl]-N-ethyl-N-(pyridin-4-ylmethyl)piperidin-3-amine
• IUPAC Traditional name: 1-[(2Z)-2-chloro-3-phenylprop-2-en-1-yl]-N-ethyl-N-(pyridin-4-ylmethyl)piperidin-3-amine
• Synonyms: 1-[(2Z)-2-chloro-3-phenyl-2-propen-1-yl]-N-ethyl-N-(4-pyridinylmethyl)-3-piperidinamine

CALCULATED PROPERTIES

JChem

• H Acceptors: 3
• H Donor: 0
• LogD (pH = 5.5): 0.81168526
• LogD (pH = 7.4): 2.337152
• Log P: 4.109139
• Molar Refractivity: 112.0701 cm^3
• Polarizability: 43.291264 Å^3
• Polar Surface Area: 19.37 Å^2
• Rotatable Bonds: 7
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 3
• H Donor: 0
• Log P: 4.82
• LOG S: -2.71
• Polar Surface Area: 19.37 Å^2
• Rotatable Bonds: 6