(2E)-3-(1H-imidazol-4-yl)-1-{3-[4-(4-methoxyphenyl)piperazin-1-yl]piperidin-1-yl}prop-2-en-1-one

• ChemBase ID: 683116
• Molecular Formular: C22H29N5O2
• Molecular Mass: 395.49796
• Monoisotopic Mass: 395.23212519
• SMILES: N1(C(=O)/C=C/c2nc[nH]c2)CC(N2CCN(c3ccc(cc3)OC)CC2)CCC1
• Canonical SMILES: COc1ccc(cc1)N1CCN(CC1)C1CCCN(C1)C(=O)/C=C/c1c[nH]cn1
• InChI: InChI=1S/C22H29N5O2/c1-29-21-7-5-19(6-8-21)25-11-13-26(14-12-25)20-3-2-10-27(16-20)22(28)9-4-18-15-23-17-24-18/h4-9,15,17,20H,2-3,10-14,16H2,1H3,(H,23,24)/b9-4+
• InChIKey: KZICCXRTLBNJHV-RUDMXATFSA-N

NAMES AND DATABASE IDS

Names

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

CALCULATED PROPERTIES

JChem

• Acid pKa: 13.645719
• H Acceptors: 5
• H Donor: 1
• LogD (pH = 5.5): -0.8318813
• LogD (pH = 7.4): 1.4320146
• Log P: 1.9564644
• Molar Refractivity: 115.4253 cm^3
• Polarizability: 43.60442 Å^3
• Polar Surface Area: 64.7 Å^2
• Rotatable Bonds: 5
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 4
• H Donor: 1
• Log P: 1.42
• LOG S: -3.73
• Polar Surface Area: 64.7 Å^2
• Rotatable Bonds: 4