N-[1-(3-methylphenyl)piperidin-4-yl]-2-[1-(2-methylpropyl)-3-oxopiperazin-2-yl]acetamide

• ChemBase ID: 644833
• Molecular Formular: C22H34N4O2
• Molecular Mass: 386.53096
• Monoisotopic Mass: 386.26817635
• SMILES: N1(C(C(=O)NCC1)CC(=O)NC1CCN(c2cc(ccc2)C)CC1)CC(C)C
• Canonical SMILES: CC(CN1CCNC(=O)C1CC(=O)NC1CCN(CC1)c1cccc(c1)C)C
• InChI: InChI=1S/C22H34N4O2/c1-16(2)15-26-12-9-23-22(28)20(26)14-21(27)24-18-7-10-25(11-8-18)19-6-4-5-17(3)13-19/h4-6,13,16,18,20H,7-12,14-15H2,1-3H3,(H,23,28)(H,24,27)
• InChIKey: ZTTYZRWJNZLJAW-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: N-[1-(3-methylphenyl)piperidin-4-yl]-2-[1-(2-methylpropyl)-3-oxopiperazin-2-yl]acetamide
• IUPAC Traditional name: N-[1-(3-methylphenyl)piperidin-4-yl]-2-[1-(2-methylpropyl)-3-oxopiperazin-2-yl]acetamide
• Synonyms: 2-(1-isobutyl-3-oxo-2-piperazinyl)-N-[1-(3-methylphenyl)-4-piperidinyl]acetamide

CALCULATED PROPERTIES

JChem

• Molar Refractivity: 112.8058 cm^3
• Polarizability: 43.342293 Å^3
• Polar Surface Area: 64.68 Å^2
• Rotatable Bonds: 6
• Lipinski's Rule of Five: true
• Acid pKa: 14.368561
• H Acceptors: 4
• H Donor: 2
• LogD (pH = 5.5): -0.17109035
• LogD (pH = 7.4): 1.6645819
• Log P: 1.932698

供应商提供(Chembridge)

• Polar Surface Area: 64.68 Å^2
• Rotatable Bonds: 5
• H Acceptors: 3
• H Donor: 2
• Log P: 3.37
• LOG S: -2.96