N-{[1-(2-hydroxyethyl)piperidin-4-yl]methyl}-2-[3-oxo-1-(3-phenylpropyl)piperazin-2-yl]acetamide

• ChemBase ID: 555545
• Molecular Formular: C23H36N4O3
• Molecular Mass: 416.55694
• Monoisotopic Mass: 416.27874103
• SMILES: C1(C(=O)NCCN1CCCc1ccccc1)CC(=O)NCC1CCN(CC1)CCO
• Canonical SMILES: OCCN1CCC(CC1)CNC(=O)CC1N(CCCc2ccccc2)CCNC1=O
• InChI: InChI=1S/C23H36N4O3/c28-16-15-26-12-8-20(9-13-26)18-25-22(29)17-21-23(30)24-10-14-27(21)11-4-7-19-5-2-1-3-6-19/h1-3,5-6,20-21,28H,4,7-18H2,(H,24,30)(H,25,29)
• InChIKey: VQCPXMQHQZJUBE-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: N-{[1-(2-hydroxyethyl)piperidin-4-yl]methyl}-2-[3-oxo-1-(3-phenylpropyl)piperazin-2-yl]acetamide
• IUPAC Traditional name: N-{[1-(2-hydroxyethyl)piperidin-4-yl]methyl}-2-[3-oxo-1-(3-phenylpropyl)piperazin-2-yl]acetamide
• Synonyms: N-{[1-(2-hydroxyethyl)-4-piperidinyl]methyl}-2-[3-oxo-1-(3-phenylpropyl)-2-piperazinyl]acetamide

CALCULATED PROPERTIES

JChem

• Acid pKa: 14.380474
• H Acceptors: 5
• H Donor: 3
• LogD (pH = 5.5): -4.2297525
• LogD (pH = 7.4): -1.1799711
• Log P: 0.5120549
• Molar Refractivity: 118.6008 cm^3
• Polarizability: 46.192265 Å^3
• Polar Surface Area: 84.91 Å^2
• Rotatable Bonds: 10
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 5
• H Donor: 3
• Log P: 1.75
• LOG S: -1.05
• Polar Surface Area: 84.91 Å^2
• Rotatable Bonds: 10