1-{2-[methyl(pyridin-2-ylmethyl)amino]acetyl}-3-(prop-2-en-1-yl)piperidine-3-carboxylic acid

• ChemBase ID: 577743
• Molecular Formular: C18H25N3O3
• Molecular Mass: 331.4094
• Monoisotopic Mass: 331.18959168
• SMILES: C1(C(=O)O)(CN(C(=O)CN(Cc2ncccc2)C)CCC1)CC=C
• Canonical SMILES: C=CCC1(CCCN(C1)C(=O)CN(Cc1ccccn1)C)C(=O)O
• InChI: InChI=1S/C18H25N3O3/c1-3-8-18(17(23)24)9-6-11-21(14-18)16(22)13-20(2)12-15-7-4-5-10-19-15/h3-5,7,10H,1,6,8-9,11-14H2,2H3,(H,23,24)
• InChIKey: RAVUXXZFMCJXOB-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 1-{2-[methyl(pyridin-2-ylmethyl)amino]acetyl}-3-(prop-2-en-1-yl)piperidine-3-carboxylic acid
• IUPAC Traditional name: 1-{2-[methyl(pyridin-2-ylmethyl)amino]acetyl}-3-(prop-2-en-1-yl)piperidine-3-carboxylic acid
• Synonyms: 3-allyl-1-[N-methyl-N-(pyridin-2-ylmethyl)glycyl]piperidine-3-carboxylic acid

CALCULATED PROPERTIES

JChem

• Acid pKa: 3.9536707
• H Acceptors: 5
• H Donor: 1
• LogD (pH = 5.5): -0.7508833
• LogD (pH = 7.4): -1.8805892
• Log P: -0.68485874
• Molar Refractivity: 91.5968 cm^3
• Polarizability: 35.650272 Å^3
• Polar Surface Area: 73.74 Å^2
• Rotatable Bonds: 7
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 5
• H Donor: 1
• Log P: 1.61
• LOG S: -1.69
• Polar Surface Area: 73.74 Å^2
• Rotatable Bonds: 7