N-cyclooctyl-2-{[cyclopropyl(3-methylpyridin-2-yl)methyl]amino}acetamide

• ChemBase ID: 340351
• Molecular Formular: C20H31N3O
• Molecular Mass: 329.47964
• Monoisotopic Mass: 329.24671263
• SMILES: C(c1ncccc1C)(C1CC1)NCC(=O)NC1CCCCCCC1
• Canonical SMILES: O=C(NC1CCCCCCC1)CNC(c1ncccc1C)C1CC1
• InChI: InChI=1S/C20H31N3O/c1-15-8-7-13-21-19(15)20(16-11-12-16)22-14-18(24)23-17-9-5-3-2-4-6-10-17/h7-8,13,16-17,20,22H,2-6,9-12,14H2,1H3,(H,23,24)
• InChIKey: ZUPGNWQFXLSONC-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: N-cyclooctyl-2-{[cyclopropyl(3-methylpyridin-2-yl)methyl]amino}acetamide
• IUPAC Traditional name: N-cyclooctyl-2-{[cyclopropyl(3-methylpyridin-2-yl)methyl]amino}acetamide
• Synonyms: N-cyclooctyl-2-{[cyclopropyl(3-methylpyridin-2-yl)methyl]amino}acetamide

CALCULATED PROPERTIES

JChem

• Acid pKa: 15.578877
• H Acceptors: 3
• H Donor: 2
• LogD (pH = 5.5): 1.5685967
• LogD (pH = 7.4): 3.1670694
• Log P: 3.4844737
• Molar Refractivity: 96.3751 cm^3
• Polarizability: 38.25711 Å^3
• Polar Surface Area: 54.02 Å^2
• Rotatable Bonds: 6
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 3
• H Donor: 2
• Log P: 3.47
• LOG S: -3.27
• Polar Surface Area: 54.02 Å^2
• Rotatable Bonds: 6