1-(3-{4-[(2E)-3-phenylprop-2-en-1-yl]piperazine-1-carbonyl}piperidin-1-yl)propan-1-one

• ChemBase ID: 432820
• Molecular Formular: C22H31N3O2
• Molecular Mass: 369.50044
• Monoisotopic Mass: 369.24162725
• SMILES: C(=O)(C1CN(C(=O)CC)CCC1)N1CCN(CC1)C/C=C/c1ccccc1
• Canonical SMILES: CCC(=O)N1CCCC(C1)C(=O)N1CCN(CC1)C/C=C/c1ccccc1
• InChI: InChI=1S/C22H31N3O2/c1-2-21(26)25-13-7-11-20(18-25)22(27)24-16-14-23(15-17-24)12-6-10-19-8-4-3-5-9-19/h3-6,8-10,20H,2,7,11-18H2,1H3/b10-6+
• InChIKey: CFSJLMUYDOBOPZ-UXBLZVDNSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 1-(3-{4-[(2E)-3-phenylprop-2-en-1-yl]piperazine-1-carbonyl}piperidin-1-yl)propan-1-one
• IUPAC Traditional name: 1-(3-{4-[(2E)-3-phenylprop-2-en-1-yl]piperazine-1-carbonyl}piperidin-1-yl)propan-1-one
• Synonyms: 1-[(2E)-3-phenyl-2-propen-1-yl]-4-[(1-propionyl-3-piperidinyl)carbonyl]piperazine

CALCULATED PROPERTIES

JChem

• H Acceptors: 3
• H Donor: 0
• LogD (pH = 5.5): 1.1262139
• LogD (pH = 7.4): 2.116772
• Log P: 2.1685357
• Molar Refractivity: 109.711 cm^3
• Polarizability: 42.114243 Å^3
• Polar Surface Area: 43.86 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: 2.42
• LOG S: -3.96
• Polar Surface Area: 43.86 Å^2
• Rotatable Bonds: 5