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

• ChemBase ID: 832490
• Molecular Formular: C18H21N5O2
• Molecular Mass: 339.39164
• Monoisotopic Mass: 339.16952494
• SMILES: c1(nnn(c1)CC1CN(Cc2[nH]c3c(c2)cccc3)CCC1)C(=O)O
• Canonical SMILES: OC(=O)c1nnn(c1)CC1CCCN(C1)Cc1cc2c([nH]1)cccc2
• InChI: InChI=1S/C18H21N5O2/c24-18(25)17-12-23(21-20-17)10-13-4-3-7-22(9-13)11-15-8-14-5-1-2-6-16(14)19-15/h1-2,5-6,8,12-13,19H,3-4,7,9-11H2,(H,24,25)
• InChIKey: KRUZXWHXNWWDCU-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

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

CALCULATED PROPERTIES

JChem

• Acid pKa: 2.8915668
• H Acceptors: 5
• H Donor: 2
• LogD (pH = 5.5): -0.39564422
• LogD (pH = 7.4): -0.41095433
• Log P: -0.3954953
• Molar Refractivity: 105.9495 cm^3
• Polarizability: 36.99671 Å^3
• Polar Surface Area: 87.04 Å^2
• Rotatable Bonds: 5
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 5
• H Donor: 2
• Log P: -0.23
• LOG S: -2.78
• Polar Surface Area: 87.04 Å^2
• Rotatable Bonds: 5