1-{1-[2-(2-chlorophenoxy)acetyl]piperidin-3-yl}-N-(2-methoxyethyl)-1H-1,2,3-triazole-4-carboxamide

• ChemBase ID: 496603
• Molecular Formular: C19H24ClN5O4
• Molecular Mass: 421.87796
• Monoisotopic Mass: 421.15168195
• SMILES: c1(nnn(c1)C1CN(C(=O)COc2c(Cl)cccc2)CCC1)C(=O)NCCOC
• Canonical SMILES: COCCNC(=O)c1nnn(c1)C1CCCN(C1)C(=O)COc1ccccc1Cl
• InChI: InChI=1S/C19H24ClN5O4/c1-28-10-8-21-19(27)16-12-25(23-22-16)14-5-4-9-24(11-14)18(26)13-29-17-7-3-2-6-15(17)20/h2-3,6-7,12,14H,4-5,8-11,13H2,1H3,(H,21,27)
• InChIKey: NREMCJMPFYTEHD-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 1-{1-[2-(2-chlorophenoxy)acetyl]piperidin-3-yl}-N-(2-methoxyethyl)-1H-1,2,3-triazole-4-carboxamide
• IUPAC Traditional name: 1-{1-[2-(2-chlorophenoxy)acetyl]piperidin-3-yl}-N-(2-methoxyethyl)-1,2,3-triazole-4-carboxamide
• Synonyms: 1-{1-[(2-chlorophenoxy)acetyl]-3-piperidinyl}-N-(2-methoxyethyl)-1H-1,2,3-triazole-4-carboxamide

CALCULATED PROPERTIES

JChem

• Acid pKa: 11.693317
• H Acceptors: 6
• H Donor: 1
• LogD (pH = 5.5): 1.2654725
• LogD (pH = 7.4): 1.2654532
• Log P: 1.2654729
• Molar Refractivity: 118.2334 cm^3
• Polarizability: 40.981087 Å^3
• Polar Surface Area: 98.58 Å^2
• Rotatable Bonds: 8
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 7
• H Donor: 1
• Log P: 1.98
• LOG S: -4.15
• Polar Surface Area: 98.58 Å^2
• Rotatable Bonds: 7