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

• ChemBase ID: 770690
• Molecular Formular: C17H27N5O3S
• Molecular Mass: 381.49298
• Monoisotopic Mass: 381.18346075
• SMILES: C(=O)([C@H]1C[C@@H](C(=O)NCCCc2nc(sc2)N)CNC1)N1CCOCC1
• Canonical SMILES: O=C([C@H]1CNC[C@H](C1)C(=O)N1CCOCC1)NCCCc1csc(n1)N
• InChI: InChI=1S/C17H27N5O3S/c18-17-21-14(11-26-17)2-1-3-20-15(23)12-8-13(10-19-9-12)16(24)22-4-6-25-7-5-22/h11-13,19H,1-10H2,(H2,18,21)(H,20,23)/t12-,13+/m1/s1
• InChIKey: JYIFSDAAPPDLRY-OLZOCXBDSA-N

NAMES AND DATABASE IDS

Names

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

CALCULATED PROPERTIES

JChem

• Acid pKa: 15.388488
• H Acceptors: 6
• H Donor: 3
• LogD (pH = 5.5): -3.998151
• LogD (pH = 7.4): -2.4606173
• Log P: -0.9008301
• Molar Refractivity: 99.3431 cm^3
• Polarizability: 38.28462 Å^3
• Polar Surface Area: 109.58 Å^2
• Rotatable Bonds: 6
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 5
• H Donor: 3
• Log P: -0.72
• LOG S: -2.68
• Polar Surface Area: 109.58 Å^2
• Rotatable Bonds: 6