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

• ChemBase ID: 770977
• Molecular Formular: C16H23N3O2
• Molecular Mass: 289.37272
• Monoisotopic Mass: 289.17902699
• SMILES: N1(C(=O)c2cnc(NCC=C)cc2)CC(COC)CCC1
• Canonical SMILES: COCC1CCCN(C1)C(=O)c1ccc(nc1)NCC=C
• InChI: InChI=1S/C16H23N3O2/c1-3-8-17-15-7-6-14(10-18-15)16(20)19-9-4-5-13(11-19)12-21-2/h3,6-7,10,13H,1,4-5,8-9,11-12H2,2H3,(H,17,18)
• InChIKey: HCDSJEOUBQWMKB-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

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

CALCULATED PROPERTIES

JChem

• Acid pKa: 19.603315
• H Acceptors: 4
• H Donor: 1
• LogD (pH = 5.5): 1.1968621
• LogD (pH = 7.4): 1.3136647
• Log P: 1.3153949
• Molar Refractivity: 85.6376 cm^3
• Polarizability: 31.5417 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: 1.14
• LOG S: -3.9
• Polar Surface Area: 54.46 Å^2
• Rotatable Bonds: 5