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

• ChemBase ID: 347405
• Molecular Formular: C21H27N3O2
• Molecular Mass: 353.45798
• Monoisotopic Mass: 353.21032712
• SMILES: N1(C(=O)c2cnc(NCc3c(C)cccc3)cc2)CC(COC)CCC1
• Canonical SMILES: COCC1CCCN(C1)C(=O)c1ccc(nc1)NCc1ccccc1C
• InChI: InChI=1S/C21H27N3O2/c1-16-6-3-4-8-18(16)12-22-20-10-9-19(13-23-20)21(25)24-11-5-7-17(14-24)15-26-2/h3-4,6,8-10,13,17H,5,7,11-12,14-15H2,1-2H3,(H,22,23)
• InChIKey: ZUQBVZPHNFDHMA-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

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

CALCULATED PROPERTIES

JChem

• Acid pKa: 19.061375
• H Acceptors: 4
• H Donor: 1
• LogD (pH = 5.5): 2.7049487
• LogD (pH = 7.4): 2.8203335
• Log P: 2.8220396
• Molar Refractivity: 106.1287 cm^3
• Polarizability: 39.45311 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: 2.26
• LOG S: -5.23
• Polar Surface Area: 54.46 Å^2
• Rotatable Bonds: 5