N-ethyl-2-{4-[2-(morpholin-4-yl)-2-(pyridin-3-yl)acetyl]piperazin-1-yl}acetamide

• ChemBase ID: 562598
• Molecular Formular: C19H29N5O3
• Molecular Mass: 375.46526
• Monoisotopic Mass: 375.22703981
• SMILES: C(=O)(N1CCN(CC(=O)NCC)CC1)C(N1CCOCC1)c1cnccc1
• Canonical SMILES: CCNC(=O)CN1CCN(CC1)C(=O)C(c1cccnc1)N1CCOCC1
• InChI: InChI=1S/C19H29N5O3/c1-2-21-17(25)15-22-6-8-24(9-7-22)19(26)18(16-4-3-5-20-14-16)23-10-12-27-13-11-23/h3-5,14,18H,2,6-13,15H2,1H3,(H,21,25)
• InChIKey: XHDTYSURDQWFNI-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: N-ethyl-2-{4-[2-(morpholin-4-yl)-2-(pyridin-3-yl)acetyl]piperazin-1-yl}acetamide
• IUPAC Traditional name: N-ethyl-2-{4-[2-(morpholin-4-yl)-2-(pyridin-3-yl)acetyl]piperazin-1-yl}acetamide
• Synonyms: N-ethyl-2-{4-[4-morpholinyl(3-pyridinyl)acetyl]-1-piperazinyl}acetamide

CALCULATED PROPERTIES

JChem

• Acid pKa: 15.139248
• H Acceptors: 6
• H Donor: 1
• LogD (pH = 5.5): -1.5453199
• LogD (pH = 7.4): -1.101
• Log P: -1.0925369
• Molar Refractivity: 102.566 cm^3
• Polarizability: 39.93117 Å^3
• Polar Surface Area: 78.01 Å^2
• Rotatable Bonds: 6
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 6
• H Donor: 1
• Log P: -0.05
• LOG S: -1.91
• Polar Surface Area: 78.01 Å^2
• Rotatable Bonds: 6