N-[(1-cyclohexylpiperidin-3-yl)methyl]-2-(4-ethylpiperazin-1-yl)-N-(pyridin-3-ylmethyl)acetamide

• ChemBase ID: 321617
• Molecular Formular: C26H43N5O
• Molecular Mass: 441.65252
• Monoisotopic Mass: 441.34676102
• SMILES: C(=O)(N(CC1CN(C2CCCCC2)CCC1)Cc1cnccc1)CN1CCN(CC1)CC
• Canonical SMILES: CCN1CCN(CC1)CC(=O)N(Cc1cccnc1)CC1CCCN(C1)C1CCCCC1
• InChI: InChI=1S/C26H43N5O/c1-2-28-14-16-29(17-15-28)22-26(32)31(19-23-8-6-12-27-18-23)21-24-9-7-13-30(20-24)25-10-4-3-5-11-25/h6,8,12,18,24-25H,2-5,7,9-11,13-17,19-22H2,1H3
• InChIKey: OKZVOLOOZFOGIE-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: N-[(1-cyclohexylpiperidin-3-yl)methyl]-2-(4-ethylpiperazin-1-yl)-N-(pyridin-3-ylmethyl)acetamide
• IUPAC Traditional name: N-[(1-cyclohexylpiperidin-3-yl)methyl]-2-(4-ethylpiperazin-1-yl)-N-(pyridin-3-ylmethyl)acetamide
• Synonyms: N-[(1-cyclohexyl-3-piperidinyl)methyl]-2-(4-ethyl-1-piperazinyl)-N-(3-pyridinylmethyl)acetamide

CALCULATED PROPERTIES

JChem

• H Acceptors: 5
• H Donor: 0
• LogD (pH = 5.5): -3.5358484
• LogD (pH = 7.4): -0.83059186
• Log P: 2.3475246
• Molar Refractivity: 132.1272 cm^3
• Polarizability: 51.71557 Å^3
• Polar Surface Area: 42.92 Å^2
• Rotatable Bonds: 8
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 5
• H Donor: 0
• Log P: 2.18
• LOG S: -0.5
• Polar Surface Area: 42.92 Å^2
• Rotatable Bonds: 7