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

• ChemBase ID: 668317
• Molecular Formular: C20H25N3O2
• Molecular Mass: 339.4314
• Monoisotopic Mass: 339.19467706
• SMILES: N1(C(=O)c2cnc(NCc3ccccc3)cc2)CC(COC)CCC1
• Canonical SMILES: COCC1CCCN(C1)C(=O)c1ccc(nc1)NCc1ccccc1
• InChI: InChI=1S/C20H25N3O2/c1-25-15-17-8-5-11-23(14-17)20(24)18-9-10-19(22-13-18)21-12-16-6-3-2-4-7-16/h2-4,6-7,9-10,13,17H,5,8,11-12,14-15H2,1H3,(H,21,22)
• InChIKey: IEMUOKYJKCQBIC-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

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

CALCULATED PROPERTIES

JChem

• Acid pKa: 19.079208
• H Acceptors: 4
• H Donor: 1
• LogD (pH = 5.5): 2.1915045
• LogD (pH = 7.4): 2.3069117
• Log P: 2.308618
• Molar Refractivity: 101.0875 cm^3
• Polarizability: 37.68842 Å^3
• Polar Surface Area: 54.46 Å^2
• Rotatable Bonds: 6
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 3
• H Donor: 1
• Log P: 1.81
• LOG S: -5.02
• Polar Surface Area: 54.46 Å^2
• Rotatable Bonds: 5