3-[(3R,4S)-4-(morpholin-4-yl)-1-{[5-(pyridin-3-yl)-1,3,4-oxadiazol-2-yl]methyl}piperidin-3-yl]propan-1-ol

• ChemBase ID: 528561
• Molecular Formular: C20H29N5O3
• Molecular Mass: 387.47596
• Monoisotopic Mass: 387.22703981
• SMILES: c1(nnc(o1)CN1C[C@H]([C@@H](N2CCOCC2)CC1)CCCO)c1cnccc1
• Canonical SMILES: OCCC[C@@H]1CN(CC[C@@H]1N1CCOCC1)Cc1nnc(o1)c1cccnc1
• InChI: InChI=1S/C20H29N5O3/c26-10-2-4-17-14-24(7-5-18(17)25-8-11-27-12-9-25)15-19-22-23-20(28-19)16-3-1-6-21-13-16/h1,3,6,13,17-18,26H,2,4-5,7-12,14-15H2/t17-,18+/m1/s1
• InChIKey: RVITUELGEMPQRR-MSOLQXFVSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 3-[(3R,4S)-4-(morpholin-4-yl)-1-{[5-(pyridin-3-yl)-1,3,4-oxadiazol-2-yl]methyl}piperidin-3-yl]propan-1-ol
• IUPAC Traditional name: 3-[(3R,4S)-4-(morpholin-4-yl)-1-{[5-(pyridin-3-yl)-1,3,4-oxadiazol-2-yl]methyl}piperidin-3-yl]propan-1-ol
• Synonyms: 3-{(3R*,4S*)-4-morpholin-4-yl-1-[(5-pyridin-3-yl-1,3,4-oxadiazol-2-yl)methyl]piperidin-3-yl}propan-1-ol

CALCULATED PROPERTIES

JChem

• Acid pKa: 16.78565
• H Acceptors: 7
• H Donor: 1
• LogD (pH = 5.5): -3.7824407
• LogD (pH = 7.4): -1.5066028
• Log P: -0.48356548
• Molar Refractivity: 117.8707 cm^3
• Polarizability: 41.679398 Å^3
• Polar Surface Area: 87.75 Å^2
• Rotatable Bonds: 7
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 8
• H Donor: 1
• Log P: -0.77
• LOG S: -0.36
• Polar Surface Area: 87.75 Å^2
• Rotatable Bonds: 7