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

• ChemBase ID: 572774
• Molecular Formular: C18H28N4O3S
• Molecular Mass: 380.50492
• Monoisotopic Mass: 380.18821178
• SMILES: C(=O)([C@H]1C[C@@H](C(=O)NCCCc2nc(cs2)C)CNC1)N1CCOCC1
• Canonical SMILES: O=C([C@H]1CNC[C@H](C1)C(=O)N1CCOCC1)NCCCc1scc(n1)C
• InChI: InChI=1S/C18H28N4O3S/c1-13-12-26-16(21-13)3-2-4-20-17(23)14-9-15(11-19-10-14)18(24)22-5-7-25-8-6-22/h12,14-15,19H,2-11H2,1H3,(H,20,23)/t14-,15+/m1/s1
• InChIKey: ZEDMRXRBZQQGSB-CABCVRRESA-N

NAMES AND DATABASE IDS

Names

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

CALCULATED PROPERTIES

JChem

• Lipinski's Rule of Five: true
• Acid pKa: 15.4299555
• H Acceptors: 5
• H Donor: 2
• LogD (pH = 5.5): -3.6684391
• LogD (pH = 7.4): -2.1920345
• Log P: -0.6330894
• Molar Refractivity: 99.6101 cm^3
• Polarizability: 38.884438 Å^3
• Polar Surface Area: 83.56 Å^2
• Rotatable Bonds: 6

供应商提供(Chembridge)

• H Acceptors: 5
• H Donor: 2
• Log P: 0.36
• LOG S: -2.28
• Polar Surface Area: 83.56 Å^2
• Rotatable Bonds: 6