1-{4-[(2R,6S)-2,6-dimethylmorpholin-4-yl]piperidin-1-yl}-3-(4-methyl-1,3-thiazol-5-yl)propan-1-one

• ChemBase ID: 853734
• Molecular Formular: C18H29N3O2S
• Molecular Mass: 351.50676
• Monoisotopic Mass: 351.19804818
• SMILES: N1(C2CCN(C(=O)CCc3c(ncs3)C)CC2)C[C@@H](O[C@@H](C1)C)C
• Canonical SMILES: C[C@@H]1O[C@H](C)CN(C1)C1CCN(CC1)C(=O)CCc1scnc1C
• InChI: InChI=1S/C18H29N3O2S/c1-13-10-21(11-14(2)23-13)16-6-8-20(9-7-16)18(22)5-4-17-15(3)19-12-24-17/h12-14,16H,4-11H2,1-3H3/t13-,14+
• InChIKey: BRQUEBOBOQLJDF-OKILXGFUSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 1-{4-[(2R,6S)-2,6-dimethylmorpholin-4-yl]piperidin-1-yl}-3-(4-methyl-1,3-thiazol-5-yl)propan-1-one
• IUPAC Traditional name: 1-{4-[(2R,6S)-2,6-dimethylmorpholin-4-yl]piperidin-1-yl}-3-(4-methyl-1,3-thiazol-5-yl)propan-1-one
• Synonyms: (2R*,6S*)-2,6-dimethyl-4-{1-[3-(4-methyl-1,3-thiazol-5-yl)propanoyl]-4-piperidinyl}morpholine

CALCULATED PROPERTIES

JChem

• H Acceptors: 4
• H Donor: 0
• LogD (pH = 5.5): -1.2256455
• LogD (pH = 7.4): 0.5408193
• Log P: 1.2600304
• Molar Refractivity: 96.6834 cm^3
• Polarizability: 37.62627 Å^3
• Polar Surface Area: 45.67 Å^2
• Rotatable Bonds: 4
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 4
• H Donor: 0
• Log P: 1.56
• LOG S: -3.1
• Polar Surface Area: 45.67 Å^2
• Rotatable Bonds: 4