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

• ChemBase ID: 845072
• Molecular Formular: C26H35N3O2
• Molecular Mass: 421.575
• Monoisotopic Mass: 421.27292738
• SMILES: N1(C2CN(C/C=C/c3ccc(cc3)OC)CCC2)CCN(c2ccc(cc2)OC)CC1
• Canonical SMILES: COc1ccc(cc1)/C=C/CN1CCCC(C1)N1CCN(CC1)c1ccc(cc1)OC
• InChI: InChI=1S/C26H35N3O2/c1-30-25-11-7-22(8-12-25)5-3-15-27-16-4-6-24(21-27)29-19-17-28(18-20-29)23-9-13-26(31-2)14-10-23/h3,5,7-14,24H,4,6,15-21H2,1-2H3/b5-3+
• InChIKey: QBVSDFMGMRUPGN-HWKANZROSA-N

NAMES AND DATABASE IDS

Names

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

CALCULATED PROPERTIES

JChem

• H Acceptors: 5
• H Donor: 0
• LogD (pH = 5.5): 1.1323333
• LogD (pH = 7.4): 2.898459
• Log P: 4.4316645
• Molar Refractivity: 129.6246 cm^3
• Polarizability: 49.655148 Å^3
• Polar Surface Area: 28.18 Å^2
• Rotatable Bonds: 7
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 4
• H Donor: 0
• Log P: 3.81
• LOG S: -3.52
• Polar Surface Area: 28.18 Å^2
• Rotatable Bonds: 5