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

• ChemBase ID: 417155
• Molecular Formular: C17H28N6O3
• Molecular Mass: 364.44262
• Monoisotopic Mass: 364.22228879
• SMILES: n1c(n(nc1C)CCNC(=O)[C@@H]1C[C@H](C(=O)N2CCOCC2)CNC1)C
• Canonical SMILES: O=C([C@H]1CNC[C@H](C1)C(=O)N1CCOCC1)NCCn1nc(nc1C)C
• InChI: InChI=1S/C17H28N6O3/c1-12-20-13(2)23(21-12)4-3-19-16(24)14-9-15(11-18-10-14)17(25)22-5-7-26-8-6-22/h14-15,18H,3-11H2,1-2H3,(H,19,24)/t14-,15+/m1/s1
• InChIKey: QSCCCSZYOOXVMQ-CABCVRRESA-N

NAMES AND DATABASE IDS

Names

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

CALCULATED PROPERTIES

JChem

• Acid pKa: 15.358453
• H Acceptors: 6
• H Donor: 2
• LogD (pH = 5.5): -4.6813946
• LogD (pH = 7.4): -3.1321983
• Log P: -1.5710162
• Molar Refractivity: 107.6478 cm^3
• Polarizability: 36.97662 Å^3
• Polar Surface Area: 101.38 Å^2
• Rotatable Bonds: 5
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 6
• H Donor: 2
• Log P: -1.77
• LOG S: -1.66
• Polar Surface Area: 101.38 Å^2
• Rotatable Bonds: 5