N-{[1-(2-methoxyethyl)piperidin-4-yl]methyl}-5-oxo-N-(oxolan-2-ylmethyl)-4,5-dihydro-1H-1,2,4-triazole-3-carboxamide

• ChemBase ID: 595831
• Molecular Formular: C17H29N5O4
• Molecular Mass: 367.44326
• Monoisotopic Mass: 367.22195443
• SMILES: c1([nH]c(=O)[nH]n1)C(=O)N(CC1OCCC1)CC1CCN(CC1)CCOC
• Canonical SMILES: COCCN1CCC(CC1)CN(C(=O)c1n[nH]c(=O)[nH]1)CC1CCCO1
• InChI: InChI=1S/C17H29N5O4/c1-25-10-8-21-6-4-13(5-7-21)11-22(12-14-3-2-9-26-14)16(23)15-18-17(24)20-19-15/h13-14H,2-12H2,1H3,(H2,18,19,20,24)
• InChIKey: XXCNELMXVJKLDV-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: N-{[1-(2-methoxyethyl)piperidin-4-yl]methyl}-5-oxo-N-(oxolan-2-ylmethyl)-4,5-dihydro-1H-1,2,4-triazole-3-carboxamide
• IUPAC Traditional name: N-{[1-(2-methoxyethyl)piperidin-4-yl]methyl}-5-oxo-N-(oxolan-2-ylmethyl)-1,4-dihydro-1,2,4-triazole-3-carboxamide
• Synonyms: N-{[1-(2-methoxyethyl)piperidin-4-yl]methyl}-5-oxo-N-(tetrahydrofuran-2-ylmethyl)-4,5-dihydro-1H-1,2,4-triazole-3-carboxamide

CALCULATED PROPERTIES

JChem

• Acid pKa: 7.524718
• H Acceptors: 6
• H Donor: 2
• LogD (pH = 5.5): -3.0827422
• LogD (pH = 7.4): -1.5662956
• Log P: -1.3218911
• Molar Refractivity: 96.1434 cm^3
• Polarizability: 37.13668 Å^3
• Polar Surface Area: 95.5 Å^2
• Rotatable Bonds: 8
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 6
• H Donor: 2
• Log P: -1.52
• LOG S: -1.89
• Polar Surface Area: 103.55 Å^2
• Rotatable Bonds: 8