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

• ChemBase ID: 699027
• Molecular Formular: C24H30ClN3
• Molecular Mass: 395.9681
• Monoisotopic Mass: 395.21282566
• SMILES: N1(c2cc(Cl)ccc2)CCN(C2CN(C/C=C/c3ccccc3)CCC2)CC1
• Canonical SMILES: Clc1cccc(c1)N1CCN(CC1)C1CCCN(C1)C/C=C/c1ccccc1
• InChI: InChI=1S/C24H30ClN3/c25-22-10-4-11-23(19-22)27-15-17-28(18-16-27)24-12-6-14-26(20-24)13-5-9-21-7-2-1-3-8-21/h1-5,7-11,19,24H,6,12-18,20H2/b9-5+
• InChIKey: KJELEYDJTVWVCT-WEVVVXLNSA-N

NAMES AND DATABASE IDS

Names

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

CALCULATED PROPERTIES

JChem

• H Acceptors: 3
• H Donor: 0
• LogD (pH = 5.5): 2.0456789
• LogD (pH = 7.4): 3.8015573
• Log P: 5.351052
• Molar Refractivity: 121.503 cm^3
• Polarizability: 46.490547 Å^3
• Polar Surface Area: 9.72 Å^2
• Rotatable Bonds: 5
• Lipinski's Rule of Five: false

供应商提供(Chembridge)

• H Acceptors: 2
• H Donor: 0
• Log P: 4.41
• LOG S: -4.76
• Polar Surface Area: 9.72 Å^2
• Rotatable Bonds: 5