N-[1-(morpholine-4-carbonyl)piperidin-4-yl]-1H-1,2,3-benzotriazole-5-carboxamide

• ChemBase ID: 511767
• Molecular Formular: C17H22N6O3
• Molecular Mass: 358.39498
• Monoisotopic Mass: 358.17533859
• SMILES: C(=O)(N1CCC(NC(=O)c2cc3nn[nH]c3cc2)CC1)N1CCOCC1
• Canonical SMILES: O=C(N1CCOCC1)N1CCC(CC1)NC(=O)c1ccc2c(c1)nn[nH]2
• InChI: InChI=1S/C17H22N6O3/c24-16(12-1-2-14-15(11-12)20-21-19-14)18-13-3-5-22(6-4-13)17(25)23-7-9-26-10-8-23/h1-2,11,13H,3-10H2,(H,18,24)(H,19,20,21)
• InChIKey: IOTUTALYINQQGD-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: N-[1-(morpholine-4-carbonyl)piperidin-4-yl]-1H-1,2,3-benzotriazole-5-carboxamide
• IUPAC Traditional name: N-[1-(morpholine-4-carbonyl)piperidin-4-yl]-1H-1,2,3-benzotriazole-5-carboxamide
• Synonyms: N-[1-(morpholin-4-ylcarbonyl)piperidin-4-yl]-1H-1,2,3-benzotriazole-5-carboxamide

CALCULATED PROPERTIES

JChem

• Acid pKa: 8.215648
• H Acceptors: 5
• H Donor: 2
• LogD (pH = 5.5): -0.47621092
• LogD (pH = 7.4): -0.535559
• Log P: -0.47539485
• Molar Refractivity: 95.3001 cm^3
• Polarizability: 36.643024 Å^3
• Polar Surface Area: 103.45 Å^2
• Rotatable Bonds: 2
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 5
• H Donor: 2
• Log P: 0.34
• LOG S: -3.41
• Polar Surface Area: 103.45 Å^2
• Rotatable Bonds: 2