N-cyclopentyl-N'-[(2-methoxy-4,6-dimethylpyridin-3-yl)methyl]butanediamide

• ChemBase ID: 612704
• Molecular Formular: C18H27N3O3
• Molecular Mass: 333.42528
• Monoisotopic Mass: 333.20524174
• SMILES: c1(c(nc(cc1C)C)OC)CNC(=O)CCC(=O)NC1CCCC1
• Canonical SMILES: COc1nc(C)cc(c1CNC(=O)CCC(=O)NC1CCCC1)C
• InChI: InChI=1S/C18H27N3O3/c1-12-10-13(2)20-18(24-3)15(12)11-19-16(22)8-9-17(23)21-14-6-4-5-7-14/h10,14H,4-9,11H2,1-3H3,(H,19,22)(H,21,23)
• InChIKey: XYEDDOAVTFJYSP-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: N-cyclopentyl-N'-[(2-methoxy-4,6-dimethylpyridin-3-yl)methyl]butanediamide
• IUPAC Traditional name: N-cyclopentyl-N'-[(2-methoxy-4,6-dimethylpyridin-3-yl)methyl]succinamide
• Synonyms: N-cyclopentyl-N'-[(2-methoxy-4,6-dimethylpyridin-3-yl)methyl]succinamide

CALCULATED PROPERTIES

JChem

• Acid pKa: 14.9866295
• H Acceptors: 4
• H Donor: 2
• LogD (pH = 5.5): 1.3515327
• LogD (pH = 7.4): 1.3777198
• Log P: 1.3780643
• Molar Refractivity: 92.2531 cm^3
• Polarizability: 35.596672 Å^3
• Polar Surface Area: 80.32 Å^2
• Rotatable Bonds: 7
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 4
• H Donor: 2
• Log P: 2.21
• LOG S: -3.52
• Polar Surface Area: 80.32 Å^2
• Rotatable Bonds: 7