2-(4-{3-[(1R,4S)-2-azabicyclo[2.2.1]heptane-2-carbonyl]pyridin-2-yl}piperazin-1-yl)-N-ethylacetamide

• ChemBase ID: 522501
• Molecular Formular: C20H29N5O2
• Molecular Mass: 371.47656
• Monoisotopic Mass: 371.23212519
• SMILES: N1(C(=O)c2c(N3CCN(CC(=O)NCC)CC3)nccc2)[C@H]2C[C@@H](C1)CC2
• Canonical SMILES: CCNC(=O)CN1CCN(CC1)c1ncccc1C(=O)N1C[C@@H]2C[C@H]1CC2
• InChI: InChI=1S/C20H29N5O2/c1-2-21-18(26)14-23-8-10-24(11-9-23)19-17(4-3-7-22-19)20(27)25-13-15-5-6-16(25)12-15/h3-4,7,15-16H,2,5-6,8-14H2,1H3,(H,21,26)/t15-,16+/m0/s1
• InChIKey: NXPHMKKURMIKDB-JKSUJKDBSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 2-(4-{3-[(1R,4S)-2-azabicyclo[2.2.1]heptane-2-carbonyl]pyridin-2-yl}piperazin-1-yl)-N-ethylacetamide
• IUPAC Traditional name: 2-(4-{3-[(1R,4S)-2-azabicyclo[2.2.1]heptane-2-carbonyl]pyridin-2-yl}piperazin-1-yl)-N-ethylacetamide
• Synonyms: 2-(4-{3-[(1R*,4S*)-2-azabicyclo[2.2.1]hept-2-ylcarbonyl]-2-pyridinyl}-1-piperazinyl)-N-ethylacetamide

CALCULATED PROPERTIES

供应商提供(Chembridge)

• Polar Surface Area: 68.78 Å^2
• Rotatable Bonds: 5
• H Acceptors: 4
• H Donor: 1
• Log P: 0.22
• LOG S: -3.41

JChem

• Rotatable Bonds: 5
• Lipinski's Rule of Five: true
• Acid pKa: 15.021685
• H Acceptors: 5
• H Donor: 1
• LogD (pH = 5.5): 0.025319237
• LogD (pH = 7.4): 0.6395342
• Log P: 0.65628463
• Molar Refractivity: 105.6694 cm^3
• Polarizability: 39.748955 Å^3
• Polar Surface Area: 68.78 Å^2