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

• ChemBase ID: 669635
• Molecular Formular: C16H25N5O3S
• Molecular Mass: 367.4664
• Monoisotopic Mass: 367.16781069
• SMILES: C(=O)([C@@H]1C[C@@H](C(=O)NCCc2nc(sc2)N)CNC1)N1CCOCC1
• Canonical SMILES: O=C([C@H]1CNC[C@@H](C1)C(=O)N1CCOCC1)NCCc1csc(n1)N
• InChI: InChI=1S/C16H25N5O3S/c17-16-20-13(10-25-16)1-2-19-14(22)11-7-12(9-18-8-11)15(23)21-3-5-24-6-4-21/h10-12,18H,1-9H2,(H2,17,20)(H,19,22)/t11-,12-/m1/s1
• InChIKey: VYDYXEBGEFTKEZ-VXGBXAGGSA-N

NAMES AND DATABASE IDS

Names

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

CALCULATED PROPERTIES

JChem

• Acid pKa: 15.323334
• H Acceptors: 6
• H Donor: 3
• LogD (pH = 5.5): -4.2835817
• LogD (pH = 7.4): -2.7492313
• Log P: -1.1894913
• Molar Refractivity: 94.5881 cm^3
• Polarizability: 36.456112 Å^3
• Polar Surface Area: 109.58 Å^2
• Rotatable Bonds: 5
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 5
• H Donor: 3
• Log P: -1.17
• LOG S: -2.19
• Polar Surface Area: 109.58 Å^2
• Rotatable Bonds: 5