(2R,6S)-4-[4-(4-chlorophenoxy)piperidine-4-carbonyl]-2,6-dimethylmorpholine

• ChemBase ID: 689117
• Molecular Formular: C18H25ClN2O3
• Molecular Mass: 352.8557
• Monoisotopic Mass: 352.15537035
• SMILES: N1(C(=O)C2(Oc3ccc(Cl)cc3)CCNCC2)C[C@@H](O[C@@H](C1)C)C
• Canonical SMILES: C[C@@H]1O[C@H](C)CN(C1)C(=O)C1(CCNCC1)Oc1ccc(cc1)Cl
• InChI: InChI=1S/C18H25ClN2O3/c1-13-11-21(12-14(2)23-13)17(22)18(7-9-20-10-8-18)24-16-5-3-15(19)4-6-16/h3-6,13-14,20H,7-12H2,1-2H3/t13-,14+
• InChIKey: LPXGNBSAEYLAIW-OKILXGFUSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: (2R,6S)-4-[4-(4-chlorophenoxy)piperidine-4-carbonyl]-2,6-dimethylmorpholine
• IUPAC Traditional name: (2R,6S)-4-[4-(4-chlorophenoxy)piperidine-4-carbonyl]-2,6-dimethylmorpholine
• Synonyms: (2R*,6S*)-4-{[4-(4-chlorophenoxy)piperidin-4-yl]carbonyl}-2,6-dimethylmorpholine

CALCULATED PROPERTIES

JChem

• H Acceptors: 4
• H Donor: 1
• LogD (pH = 5.5): -1.1625916
• LogD (pH = 7.4): -0.15181898
• Log P: 2.024567
• Molar Refractivity: 93.1345 cm^3
• Polarizability: 36.95163 Å^3
• Polar Surface Area: 50.8 Å^2
• Rotatable Bonds: 3
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 4
• H Donor: 1
• Log P: 2.77
• LOG S: -4.14
• Polar Surface Area: 50.8 Å^2
• Rotatable Bonds: 3