5-[3-(methoxymethyl)piperidine-1-carbonyl]-N-methyl-N-(3-methylbutyl)pyridin-2-amine

• ChemBase ID: 484932
• Molecular Formular: C19H31N3O2
• Molecular Mass: 333.46834
• Monoisotopic Mass: 333.24162725
• SMILES: N1(C(=O)c2cnc(N(CCC(C)C)C)cc2)CC(COC)CCC1
• Canonical SMILES: COCC1CCCN(C1)C(=O)c1ccc(nc1)N(CCC(C)C)C
• InChI: InChI=1S/C19H31N3O2/c1-15(2)9-11-21(3)18-8-7-17(12-20-18)19(23)22-10-5-6-16(13-22)14-24-4/h7-8,12,15-16H,5-6,9-11,13-14H2,1-4H3
• InChIKey: SWSXWSKZCDSDPC-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 5-[3-(methoxymethyl)piperidine-1-carbonyl]-N-methyl-N-(3-methylbutyl)pyridin-2-amine
• IUPAC Traditional name: 5-[3-(methoxymethyl)piperidine-1-carbonyl]-N-methyl-N-(3-methylbutyl)pyridin-2-amine
• Synonyms: 5-{[3-(methoxymethyl)-1-piperidinyl]carbonyl}-N-methyl-N-(3-methylbutyl)-2-pyridinamine

CALCULATED PROPERTIES

JChem

• H Acceptors: 4
• H Donor: 0
• LogD (pH = 5.5): 2.736547
• LogD (pH = 7.4): 2.8290026
• Log P: 2.830329
• Molar Refractivity: 99.1319 cm^3
• Polarizability: 37.304443 Å^3
• Polar Surface Area: 45.67 Å^2
• Rotatable Bonds: 7
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 3
• H Donor: 0
• Log P: 2.51
• LOG S: -4.36
• Polar Surface Area: 45.67 Å^2
• Rotatable Bonds: 5