1-[1-(2-aminoethyl)-1H-1,2,3-triazole-4-carbonyl]-3-(prop-2-en-1-yl)piperidine-3-carboxylic acid

• ChemBase ID: 684107
• Molecular Formular: C14H21N5O3
• Molecular Mass: 307.34824
• Monoisotopic Mass: 307.16443956
• SMILES: c1(nnn(c1)CCN)C(=O)N1CC(C(=O)O)(CC=C)CCC1
• Canonical SMILES: NCCn1nnc(c1)C(=O)N1CCCC(C1)(CC=C)C(=O)O
• InChI: InChI=1S/C14H21N5O3/c1-2-4-14(13(21)22)5-3-7-18(10-14)12(20)11-9-19(8-6-15)17-16-11/h2,9H,1,3-8,10,15H2,(H,21,22)
• InChIKey: FIQNGFLRAHFMBG-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 1-[1-(2-aminoethyl)-1H-1,2,3-triazole-4-carbonyl]-3-(prop-2-en-1-yl)piperidine-3-carboxylic acid
• IUPAC Traditional name: 1-[1-(2-aminoethyl)-1,2,3-triazole-4-carbonyl]-3-(prop-2-en-1-yl)piperidine-3-carboxylic acid
• Synonyms: 3-allyl-1-{[1-(2-aminoethyl)-1H-1,2,3-triazol-4-yl]carbonyl}-3-piperidinecarboxylic acid

CALCULATED PROPERTIES

JChem

• Acid pKa: 3.5098639
• H Acceptors: 6
• H Donor: 2
• LogD (pH = 5.5): -1.9889518
• LogD (pH = 7.4): -1.9876919
• Log P: -1.9863247
• Molar Refractivity: 91.743 cm^3
• Polarizability: 30.437687 Å^3
• Polar Surface Area: 114.34 Å^2
• Rotatable Bonds: 6
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 6
• H Donor: 2
• Log P: -1.44
• LOG S: -1.52
• Polar Surface Area: 114.34 Å^2
• Rotatable Bonds: 6