1-({1-[2-(azocan-1-yl)acetyl]piperidin-3-yl}methyl)-1H-1,2,3-triazole-4-carboxylic acid

• ChemBase ID: 531164
• Molecular Formular: C18H29N5O3
• Molecular Mass: 363.45456
• Monoisotopic Mass: 363.22703981
• SMILES: c1(nnn(c1)CC1CN(C(=O)CN2CCCCCCC2)CCC1)C(=O)O
• Canonical SMILES: O=C(N1CCCC(C1)Cn1nnc(c1)C(=O)O)CN1CCCCCCC1
• InChI: InChI=1S/C18H29N5O3/c24-17(14-21-8-4-2-1-3-5-9-21)22-10-6-7-15(11-22)12-23-13-16(18(25)26)19-20-23/h13,15H,1-12,14H2,(H,25,26)
• InChIKey: ZXLSXBGJCRYEJP-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 1-({1-[2-(azocan-1-yl)acetyl]piperidin-3-yl}methyl)-1H-1,2,3-triazole-4-carboxylic acid
• IUPAC Traditional name: 1-({1-[2-(azocan-1-yl)acetyl]piperidin-3-yl}methyl)-1,2,3-triazole-4-carboxylic acid
• Synonyms: 1-{[1-(azocan-1-ylacetyl)piperidin-3-yl]methyl}-1H-1,2,3-triazole-4-carboxylic acid

CALCULATED PROPERTIES

JChem

• Acid pKa: 3.0245564
• H Acceptors: 6
• H Donor: 1
• LogD (pH = 5.5): -1.2811635
• LogD (pH = 7.4): -1.3050585
• Log P: -1.2810593
• Molar Refractivity: 109.4171 cm^3
• Polarizability: 37.55337 Å^3
• Polar Surface Area: 91.56 Å^2
• Rotatable Bonds: 5
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 6
• H Donor: 1
• Log P: -0.28
• LOG S: -2.92
• Polar Surface Area: 91.56 Å^2
• Rotatable Bonds: 5