1-(4-benzylpiperazin-1-yl)-3-{1-[(2E)-2-methylbut-2-en-1-yl]piperidin-3-yl}propan-1-one

• ChemBase ID: 480638
• Molecular Formular: C24H37N3O
• Molecular Mass: 383.57008
• Monoisotopic Mass: 383.29366282
• SMILES: N1(C(=O)CCC2CN(C/C(=C/C)/C)CCC2)CCN(Cc2ccccc2)CC1
• Canonical SMILES: C/C=C(/CN1CCCC(C1)CCC(=O)N1CCN(CC1)Cc1ccccc1)\C
• InChI: InChI=1S/C24H37N3O/c1-3-21(2)18-26-13-7-10-23(20-26)11-12-24(28)27-16-14-25(15-17-27)19-22-8-5-4-6-9-22/h3-6,8-9,23H,7,10-20H2,1-2H3/b21-3+
• InChIKey: GSCZOGCWCZNDEE-WSVFEZOKSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 1-(4-benzylpiperazin-1-yl)-3-{1-[(2E)-2-methylbut-2-en-1-yl]piperidin-3-yl}propan-1-one
• IUPAC Traditional name: 1-(4-benzylpiperazin-1-yl)-3-{1-[(2E)-2-methylbut-2-en-1-yl]piperidin-3-yl}propan-1-one
• Synonyms: 1-benzyl-4-(3-{1-[(2E)-2-methyl-2-buten-1-yl]-3-piperidinyl}propanoyl)piperazine

CALCULATED PROPERTIES

JChem

• H Acceptors: 3
• H Donor: 0
• LogD (pH = 5.5): -1.3597499
• LogD (pH = 7.4): 1.5550835
• Log P: 3.5476522
• Molar Refractivity: 118.8656 cm^3
• Polarizability: 46.076115 Å^3
• Polar Surface Area: 26.79 Å^2
• Rotatable Bonds: 7
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 3
• H Donor: 0
• Log P: 4.38
• LOG S: -2.57
• Polar Surface Area: 26.79 Å^2
• Rotatable Bonds: 7