(1R,3S,5S)-8-{5-[4-(morpholin-4-yl)piperidine-1-carbonyl]pyridin-2-yl}-8-azabicyclo[3.2.1]octan-3-ol

• ChemBase ID: 719064
• Molecular Formular: C22H32N4O3
• Molecular Mass: 400.51448
• Monoisotopic Mass: 400.2474409
• SMILES: N1([C@H]2C[C@@H](C[C@@H]1CC2)O)c1ncc(C(=O)N2CCC(N3CCOCC3)CC2)cc1
• Canonical SMILES: O[C@@H]1C[C@@H]2CC[C@H](C1)N2c1ccc(cn1)C(=O)N1CCC(CC1)N1CCOCC1
• InChI: InChI=1S/C22H32N4O3/c27-20-13-18-2-3-19(14-20)26(18)21-4-1-16(15-23-21)22(28)25-7-5-17(6-8-25)24-9-11-29-12-10-24/h1,4,15,17-20,27H,2-3,5-14H2/t18-,19+,20+
• InChIKey: RQPKZUZJPLICEH-PMOLBWCYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: (1R,3S,5S)-8-{5-[4-(morpholin-4-yl)piperidine-1-carbonyl]pyridin-2-yl}-8-azabicyclo[3.2.1]octan-3-ol
• IUPAC Traditional name: (1R,3S,5S)-8-{5-[4-(morpholin-4-yl)piperidine-1-carbonyl]pyridin-2-yl}-8-azabicyclo[3.2.1]octan-3-ol
• Synonyms: (3-endo)-8-{5-[(4-morpholin-4-ylpiperidin-1-yl)carbonyl]pyridin-2-yl}-8-azabicyclo[3.2.1]octan-3-ol

CALCULATED PROPERTIES

JChem

• Acid pKa: 15.159238
• H Acceptors: 6
• H Donor: 1
• LogD (pH = 5.5): -1.5551447
• LogD (pH = 7.4): 0.105333395
• Log P: 0.40776408
• Molar Refractivity: 112.6463 cm^3
• Polarizability: 42.80856 Å^3
• Polar Surface Area: 69.14 Å^2
• Rotatable Bonds: 3
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 5
• H Donor: 1
• Log P: -0.26
• LOG S: -3.21
• Polar Surface Area: 69.14 Å^2
• Rotatable Bonds: 3