(2R,3R)-3-[4-(pyridin-3-yloxy)piperidin-1-yl]-2,3-dihydrospiro[indene-1,4'-piperidine]-2-ol

• ChemBase ID: 360315
• Molecular Formular: C23H29N3O2
• Molecular Mass: 379.49526
• Monoisotopic Mass: 379.22597718
• SMILES: C12([C@H]([C@@H](c3c1cccc3)N1CCC(CC1)Oc1cnccc1)O)CCNCC2
• Canonical SMILES: O[C@H]1[C@H](N2CCC(CC2)Oc2cccnc2)c2c(C31CCNCC3)cccc2
• InChI: InChI=1S/C23H29N3O2/c27-22-21(19-5-1-2-6-20(19)23(22)9-12-24-13-10-23)26-14-7-17(8-15-26)28-18-4-3-11-25-16-18/h1-6,11,16-17,21-22,24,27H,7-10,12-15H2/t21-,22+/m1/s1
• InChIKey: IRSANVAQSLPRQB-YADHBBJMSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: (2R,3R)-3-[4-(pyridin-3-yloxy)piperidin-1-yl]-2,3-dihydrospiro[indene-1,4'-piperidine]-2-ol
• IUPAC Traditional name: (2R,3R)-3-[4-(pyridin-3-yloxy)piperidin-1-yl]-2,3-dihydrospiro[indene-1,4'-piperidine]-2-ol
• Synonyms: (2R*,3R*)-3-[4-(3-pyridinyloxy)-1-piperidinyl]-2,3-dihydrospiro[indene-1,4'-piperidin]-2-ol

CALCULATED PROPERTIES

JChem

• H Acceptors: 5
• H Donor: 2
• LogD (pH = 5.5): -4.915453
• LogD (pH = 7.4): -2.272998
• Log P: 1.4215314
• Molar Refractivity: 109.4702 cm^3
• Polarizability: 43.207474 Å^3
• Polar Surface Area: 57.62 Å^2
• Rotatable Bonds: 3
• Lipinski's Rule of Five: true
• Acid pKa: 13.904704

供应商提供(Chembridge)

• H Acceptors: 5
• H Donor: 2
• Log P: 1.7
• LOG S: -2.41
• Polar Surface Area: 57.62 Å^2
• Rotatable Bonds: 3