1-{1-[(2E)-3-(4-methoxyphenyl)prop-2-en-1-yl]piperidin-3-yl}-4-phenylpiperazine

• ChemBase ID: 862647
• Molecular Formular: C25H33N3O
• Molecular Mass: 391.54902
• Monoisotopic Mass: 391.26236269
• SMILES: N1(C2CN(C/C=C/c3ccc(cc3)OC)CCC2)CCN(CC1)c1ccccc1
• Canonical SMILES: COc1ccc(cc1)/C=C/CN1CCCC(C1)N1CCN(CC1)c1ccccc1
• InChI: InChI=1S/C25H33N3O/c1-29-25-13-11-22(12-14-25)7-5-15-26-16-6-10-24(21-26)28-19-17-27(18-20-28)23-8-3-2-4-9-23/h2-5,7-9,11-14,24H,6,10,15-21H2,1H3/b7-5+
• InChIKey: IRBKZNGQMYTWQZ-FNORWQNLSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 1-{1-[(2E)-3-(4-methoxyphenyl)prop-2-en-1-yl]piperidin-3-yl}-4-phenylpiperazine
• IUPAC Traditional name: 1-{1-[(2E)-3-(4-methoxyphenyl)prop-2-en-1-yl]piperidin-3-yl}-4-phenylpiperazine
• Synonyms: 1-{1-[(2E)-3-(4-methoxyphenyl)-2-propen-1-yl]-3-piperidinyl}-4-phenylpiperazine

CALCULATED PROPERTIES

JChem

• H Acceptors: 4
• H Donor: 0
• LogD (pH = 5.5): 1.2659531
• LogD (pH = 7.4): 3.0192575
• Log P: 4.589336
• Molar Refractivity: 123.1614 cm^3
• Polarizability: 47.167572 Å^3
• Polar Surface Area: 18.95 Å^2
• Rotatable Bonds: 6
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 3
• H Donor: 0
• Log P: 3.79
• LOG S: -3.75
• Polar Surface Area: 18.95 Å^2
• Rotatable Bonds: 5