5-[2-(morpholin-4-ylmethyl)piperidine-1-carbonyl]-2,1,3-benzoxadiazole

• ChemBase ID: 561269
• Molecular Formular: C17H22N4O3
• Molecular Mass: 330.38158
• Monoisotopic Mass: 330.16919058
• SMILES: C(=O)(N1C(CN2CCOCC2)CCCC1)c1cc2c(non2)cc1
• Canonical SMILES: O=C(N1CCCCC1CN1CCOCC1)c1ccc2c(c1)non2
• InChI: InChI=1S/C17H22N4O3/c22-17(13-4-5-15-16(11-13)19-24-18-15)21-6-2-1-3-14(21)12-20-7-9-23-10-8-20/h4-5,11,14H,1-3,6-10,12H2
• InChIKey: RPZKNAAELKEABW-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 5-[2-(morpholin-4-ylmethyl)piperidine-1-carbonyl]-2,1,3-benzoxadiazole
• IUPAC Traditional name: 5-[2-(morpholin-4-ylmethyl)piperidine-1-carbonyl]-2,1,3-benzoxadiazole
• Synonyms: 5-{[2-(4-morpholinylmethyl)-1-piperidinyl]carbonyl}-2,1,3-benzoxadiazole

CALCULATED PROPERTIES

JChem

• H Acceptors: 5
• H Donor: 0
• LogD (pH = 5.5): 0.21641238
• LogD (pH = 7.4): 1.2700529
• Log P: 1.3315382
• Molar Refractivity: 89.9124 cm^3
• Polarizability: 34.994972 Å^3
• Polar Surface Area: 71.7 Å^2
• Rotatable Bonds: 3
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 6
• H Donor: 0
• Log P: 0.26
• LOG S: -3.14
• Polar Surface Area: 71.7 Å^2
• Rotatable Bonds: 3