5-[3-(methoxymethyl)piperidine-1-carbonyl]-N-[2-(pyridin-3-yl)ethyl]pyridin-2-amine

• ChemBase ID: 846289
• Molecular Formular: C20H26N4O2
• Molecular Mass: 354.44604
• Monoisotopic Mass: 354.20557609
• SMILES: N1(C(=O)c2cnc(NCCc3cnccc3)cc2)CC(COC)CCC1
• Canonical SMILES: COCC1CCCN(C1)C(=O)c1ccc(nc1)NCCc1cccnc1
• InChI: InChI=1S/C20H26N4O2/c1-26-15-17-5-3-11-24(14-17)20(25)18-6-7-19(23-13-18)22-10-8-16-4-2-9-21-12-16/h2,4,6-7,9,12-13,17H,3,5,8,10-11,14-15H2,1H3,(H,22,23)
• InChIKey: LUDIIYGDVCAVKF-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

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

CALCULATED PROPERTIES

JChem

• H Acceptors: 5
• H Donor: 1
• LogD (pH = 5.5): 0.99399483
• LogD (pH = 7.4): 1.3728609
• Log P: 1.379607
• Molar Refractivity: 103.6856 cm^3
• Polarizability: 38.559994 Å^3
• Polar Surface Area: 67.35 Å^2
• Rotatable Bonds: 7
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 4
• H Donor: 1
• Log P: 0.96
• LOG S: -4.78
• Polar Surface Area: 67.35 Å^2
• Rotatable Bonds: 6