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

• ChemBase ID: 510257
• Molecular Formular: C20H27N5O3
• Molecular Mass: 385.46008
• Monoisotopic Mass: 385.21138975
• SMILES: c1(nnn(c1)C1CCN(C(=O)Cc2cc(ccc2)C)CC1)C(=O)NCCOC
• Canonical SMILES: COCCNC(=O)c1nnn(c1)C1CCN(CC1)C(=O)Cc1cccc(c1)C
• InChI: InChI=1S/C20H27N5O3/c1-15-4-3-5-16(12-15)13-19(26)24-9-6-17(7-10-24)25-14-18(22-23-25)20(27)21-8-11-28-2/h3-5,12,14,17H,6-11,13H2,1-2H3,(H,21,27)
• InChIKey: MJHTWBNDSFEMLR-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

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

CALCULATED PROPERTIES

JChem

• Acid pKa: 11.695523
• H Acceptors: 5
• H Donor: 1
• LogD (pH = 5.5): 1.0348825
• LogD (pH = 7.4): 1.0348634
• Log P: 1.0348829
• Molar Refractivity: 117.4504 cm^3
• Polarizability: 40.083366 Å^3
• Polar Surface Area: 89.35 Å^2
• Rotatable Bonds: 7
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 6
• H Donor: 1
• Log P: 1.29
• LOG S: -4.59
• Polar Surface Area: 89.35 Å^2
• Rotatable Bonds: 6