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

• ChemBase ID: 696269
• Molecular Formular: C26H35N3O
• Molecular Mass: 405.5756
• Monoisotopic Mass: 405.27801276
• SMILES: N1(C2CN(C/C(=C/c3ccccc3)/C)CCC2)CCN(c2ccc(cc2)OC)CC1
• Canonical SMILES: COc1ccc(cc1)N1CCN(CC1)C1CCCN(C1)C/C(=C/c1ccccc1)/C
• InChI: InChI=1S/C26H35N3O/c1-22(19-23-7-4-3-5-8-23)20-27-14-6-9-25(21-27)29-17-15-28(16-18-29)24-10-12-26(30-2)13-11-24/h3-5,7-8,10-13,19,25H,6,9,14-18,20-21H2,1-2H3/b22-19+
• InChIKey: IAHZTKBLAFXQHL-ZBJSNUHESA-N

NAMES AND DATABASE IDS

Names

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

CALCULATED PROPERTIES

JChem

• H Acceptors: 4
• H Donor: 0
• LogD (pH = 5.5): 1.4048593
• LogD (pH = 7.4): 3.0875742
• Log P: 4.832697
• Molar Refractivity: 127.4434 cm^3
• Polarizability: 49.013298 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: 3.95
• LOG S: -3.66
• Polar Surface Area: 18.95 Å^2
• Rotatable Bonds: 5