4-(2-{1-[(2E)-3-(2-methoxyphenyl)prop-2-en-1-yl]-3-oxopiperazin-2-yl}acetyl)-1,4-diazepane-1-carbaldehyde

• ChemBase ID: 669917
• Molecular Formular: C22H30N4O4
• Molecular Mass: 414.498
• Monoisotopic Mass: 414.22670546
• SMILES: C(C(=O)N1CCN(C=O)CCC1)C1C(=O)NCCN1C/C=C/c1c(OC)cccc1
• Canonical SMILES: O=CN1CCCN(CC1)C(=O)CC1N(CCNC1=O)C/C=C/c1ccccc1OC
• InChI: InChI=1S/C22H30N4O4/c1-30-20-8-3-2-6-18(20)7-4-11-25-13-9-23-22(29)19(25)16-21(28)26-12-5-10-24(17-27)14-15-26/h2-4,6-8,17,19H,5,9-16H2,1H3,(H,23,29)/b7-4+
• InChIKey: UWSPXXIOOPAGJE-QPJJXVBHSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 4-(2-{1-[(2E)-3-(2-methoxyphenyl)prop-2-en-1-yl]-3-oxopiperazin-2-yl}acetyl)-1,4-diazepane-1-carbaldehyde
• IUPAC Traditional name: 4-(2-{1-[(2E)-3-(2-methoxyphenyl)prop-2-en-1-yl]-3-oxopiperazin-2-yl}acetyl)-1,4-diazepane-1-carbaldehyde
• Synonyms: 4-({1-[(2E)-3-(2-methoxyphenyl)-2-propen-1-yl]-3-oxo-2-piperazinyl}acetyl)-1,4-diazepane-1-carbaldehyde

CALCULATED PROPERTIES

JChem

• Acid pKa: 13.959617
• H Acceptors: 5
• H Donor: 1
• LogD (pH = 5.5): -0.7197286
• LogD (pH = 7.4): -0.26756024
• Log P: -0.2572844
• Molar Refractivity: 115.0581 cm^3
• Polarizability: 44.0162 Å^3
• Polar Surface Area: 82.19 Å^2
• Rotatable Bonds: 6
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 5
• H Donor: 1
• Log P: 0.97
• LOG S: 0.35
• Polar Surface Area: 82.19 Å^2
• Rotatable Bonds: 5