(3R,5S)-N-[2-(3-ethyl-1,2,4-oxadiazol-5-yl)ethyl]-5-(morpholine-4-carbonyl)piperidine-3-carboxamide

• ChemBase ID: 391568
• Molecular Formular: C17H27N5O4
• Molecular Mass: 365.42738
• Monoisotopic Mass: 365.20630437
• SMILES: n1c(onc1CC)CCNC(=O)[C@@H]1C[C@H](C(=O)N2CCOCC2)CNC1
• Canonical SMILES: CCc1noc(n1)CCNC(=O)[C@H]1CNC[C@H](C1)C(=O)N1CCOCC1
• InChI: InChI=1S/C17H27N5O4/c1-2-14-20-15(26-21-14)3-4-19-16(23)12-9-13(11-18-10-12)17(24)22-5-7-25-8-6-22/h12-13,18H,2-11H2,1H3,(H,19,23)/t12-,13+/m1/s1
• InChIKey: CJLAZJNGIPLSHV-OLZOCXBDSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: (3R,5S)-N-[2-(3-ethyl-1,2,4-oxadiazol-5-yl)ethyl]-5-(morpholine-4-carbonyl)piperidine-3-carboxamide
• IUPAC Traditional name: (3R,5S)-N-[2-(3-ethyl-1,2,4-oxadiazol-5-yl)ethyl]-5-(morpholine-4-carbonyl)piperidine-3-carboxamide
• Synonyms: (3R*,5S*)-N-[2-(3-ethyl-1,2,4-oxadiazol-5-yl)ethyl]-5-(morpholin-4-ylcarbonyl)piperidine-3-carboxamide

CALCULATED PROPERTIES

JChem

• Acid pKa: 15.118355
• H Acceptors: 6
• H Donor: 2
• LogD (pH = 5.5): -3.8307402
• LogD (pH = 7.4): -2.2824602
• Log P: -0.7212896
• Molar Refractivity: 94.9226 cm^3
• Polarizability: 36.27356 Å^3
• Polar Surface Area: 109.59 Å^2
• Rotatable Bonds: 6
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 7
• H Donor: 2
• Log P: -1.12
• LOG S: -2.22
• Polar Surface Area: 109.59 Å^2
• Rotatable Bonds: 6