1-[(2E)-3-phenylprop-2-en-1-yl]-4-{1-[2-(piperidin-1-yl)ethyl]-1H-1,2,3-triazole-4-carbonyl}piperazine

• ChemBase ID: 706539
• Molecular Formular: C23H32N6O
• Molecular Mass: 408.53978
• Monoisotopic Mass: 408.26375967
• SMILES: c1(nnn(c1)CCN1CCCCC1)C(=O)N1CCN(CC1)C/C=C/c1ccccc1
• Canonical SMILES: O=C(c1nnn(c1)CCN1CCCCC1)N1CCN(CC1)C/C=C/c1ccccc1
• InChI: InChI=1S/C23H32N6O/c30-23(22-20-29(25-24-22)19-16-26-11-5-2-6-12-26)28-17-14-27(15-18-28)13-7-10-21-8-3-1-4-9-21/h1,3-4,7-10,20H,2,5-6,11-19H2/b10-7+
• InChIKey: UDMXWWGYEBUVHF-JXMROGBWSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 1-[(2E)-3-phenylprop-2-en-1-yl]-4-{1-[2-(piperidin-1-yl)ethyl]-1H-1,2,3-triazole-4-carbonyl}piperazine
• IUPAC Traditional name: 1-[(2E)-3-phenylprop-2-en-1-yl]-4-{1-[2-(piperidin-1-yl)ethyl]-1,2,3-triazole-4-carbonyl}piperazine
• Synonyms: 1-[(2E)-3-phenyl-2-propen-1-yl]-4-({1-[2-(1-piperidinyl)ethyl]-1H-1,2,3-triazol-4-yl}carbonyl)piperazine

CALCULATED PROPERTIES

JChem

• H Acceptors: 5
• H Donor: 0
• LogD (pH = 5.5): -0.98563987
• LogD (pH = 7.4): 1.518392
• Log P: 2.7545917
• Molar Refractivity: 132.9606 cm^3
• Polarizability: 45.826767 Å^3
• Polar Surface Area: 57.5 Å^2
• Rotatable Bonds: 7
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 6
• H Donor: 0
• Log P: 2.71
• LOG S: -2.63
• Polar Surface Area: 57.5 Å^2
• Rotatable Bonds: 7