3-[(3R,4S)-1-[(2-aminopyridin-3-yl)methyl]-4-(morpholin-4-yl)piperidin-3-yl]propan-1-ol

• ChemBase ID: 656244
• Molecular Formular: C18H30N4O2
• Molecular Mass: 334.4564
• Monoisotopic Mass: 334.23687622
• SMILES: c1(c(nccc1)N)CN1C[C@H]([C@@H](N2CCOCC2)CC1)CCCO
• Canonical SMILES: OCCC[C@@H]1CN(CC[C@@H]1N1CCOCC1)Cc1cccnc1N
• InChI: InChI=1S/C18H30N4O2/c19-18-16(3-1-6-20-18)14-21-7-5-17(15(13-21)4-2-10-23)22-8-11-24-12-9-22/h1,3,6,15,17,23H,2,4-5,7-14H2,(H2,19,20)/t15-,17+/m1/s1
• InChIKey: NWFBHZNWLWFPDU-WBVHZDCISA-N

NAMES AND DATABASE IDS

Names

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

CALCULATED PROPERTIES

JChem

• Acid pKa: 16.78565
• H Acceptors: 6
• H Donor: 2
• LogD (pH = 5.5): -3.8855786
• LogD (pH = 7.4): -1.3375474
• Log P: 0.20258968
• Molar Refractivity: 97.5304 cm^3
• Polarizability: 37.413677 Å^3
• Polar Surface Area: 74.85 Å^2
• Rotatable Bonds: 6
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 5
• H Donor: 2
• Log P: -0.36
• LOG S: -0.32
• Polar Surface Area: 74.85 Å^2
• Rotatable Bonds: 6