(1R,5S)-3-[4-(4-chlorophenoxy)piperidine-4-carbonyl]-3,8-diazabicyclo[3.2.1]octane

• ChemBase ID: 445795
• Molecular Formular: C18H24ClN3O2
• Molecular Mass: 349.85506
• Monoisotopic Mass: 349.1557047
• SMILES: N1(C(=O)C2(Oc3ccc(Cl)cc3)CCNCC2)C[C@@H]2N[C@H](C1)CC2
• Canonical SMILES: O=C(C1(CCNCC1)Oc1ccc(cc1)Cl)N1C[C@@H]2CC[C@H](C1)N2
• InChI: InChI=1S/C18H24ClN3O2/c19-13-1-5-16(6-2-13)24-18(7-9-20-10-8-18)17(23)22-11-14-3-4-15(12-22)21-14/h1-2,5-6,14-15,20-21H,3-4,7-12H2/t14-,15+
• InChIKey: GRWOJYKBKGNBSS-GASCZTMLSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: (1R,5S)-3-[4-(4-chlorophenoxy)piperidine-4-carbonyl]-3,8-diazabicyclo[3.2.1]octane
• IUPAC Traditional name: (1R,5S)-3-[4-(4-chlorophenoxy)piperidine-4-carbonyl]-3,8-diazabicyclo[3.2.1]octane
• Synonyms: (1R*,5S*)-3-{[4-(4-chlorophenoxy)piperidin-4-yl]carbonyl}-3,8-diazabicyclo[3.2.1]octane

CALCULATED PROPERTIES

JChem

• H Acceptors: 4
• H Donor: 2
• LogD (pH = 5.5): -4.994665
• LogD (pH = 7.4): -3.1337428
• Log P: 1.3993206
• Molar Refractivity: 92.8592 cm^3
• Polarizability: 37.046654 Å^3
• Polar Surface Area: 53.6 Å^2
• Rotatable Bonds: 3
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 4
• H Donor: 2
• Log P: 2.04
• LOG S: -3.49
• Polar Surface Area: 53.6 Å^2
• Rotatable Bonds: 3