N'-({1-[(2-methoxy-3,5-dimethylphenyl)methyl]piperidin-3-yl}methyl)ethanediamide

• ChemBase ID: 381006
• Molecular Formular: C18H27N3O3
• Molecular Mass: 333.42528
• Monoisotopic Mass: 333.20524174
• SMILES: c1(c(c(cc(c1)C)C)OC)CN1CC(CNC(=O)C(=O)N)CCC1
• Canonical SMILES: COc1c(CN2CCCC(C2)CNC(=O)C(=O)N)cc(cc1C)C
• InChI: InChI=1S/C18H27N3O3/c1-12-7-13(2)16(24-3)15(8-12)11-21-6-4-5-14(10-21)9-20-18(23)17(19)22/h7-8,14H,4-6,9-11H2,1-3H3,(H2,19,22)(H,20,23)
• InChIKey: DRGHDKGVPJEVFH-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: N'-({1-[(2-methoxy-3,5-dimethylphenyl)methyl]piperidin-3-yl}methyl)ethanediamide
• IUPAC Traditional name: N'-({1-[(2-methoxy-3,5-dimethylphenyl)methyl]piperidin-3-yl}methyl)ethanediamide
• Synonyms: N-{[1-(2-methoxy-3,5-dimethylbenzyl)piperidin-3-yl]methyl}ethanediamide

CALCULATED PROPERTIES

JChem

• Acid pKa: 13.332594
• H Acceptors: 4
• H Donor: 2
• LogD (pH = 5.5): -1.5201058
• LogD (pH = 7.4): 0.19950445
• Log P: 1.4686475
• Molar Refractivity: 94.3082 cm^3
• Polarizability: 36.166664 Å^3
• Polar Surface Area: 84.66 Å^2
• Rotatable Bonds: 6
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 4
• H Donor: 2
• Log P: 1.47
• LOG S: -2.89
• Polar Surface Area: 84.66 Å^2
• Rotatable Bonds: 6