(4S)-1-(2-aminopyridine-4-carbonyl)-4-(methoxymethyl)-3,3-dimethylpiperidin-4-ol

• ChemBase ID: 729863
• Molecular Formular: C15H23N3O3
• Molecular Mass: 293.36142
• Monoisotopic Mass: 293.17394161
• SMILES: N1(C(=O)c2cc(ncc2)N)CC([C@](CC1)(O)COC)(C)C
• Canonical SMILES: COC[C@]1(O)CCN(CC1(C)C)C(=O)c1ccnc(c1)N
• InChI: InChI=1S/C15H23N3O3/c1-14(2)9-18(7-5-15(14,20)10-21-3)13(19)11-4-6-17-12(16)8-11/h4,6,8,20H,5,7,9-10H2,1-3H3,(H2,16,17)/t15-/m1/s1
• InChIKey: RCBQNLXOXZDUPS-OAHLLOKOSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: (4S)-1-(2-aminopyridine-4-carbonyl)-4-(methoxymethyl)-3,3-dimethylpiperidin-4-ol
• IUPAC Traditional name: (4S)-1-(2-aminopyridine-4-carbonyl)-4-(methoxymethyl)-3,3-dimethylpiperidin-4-ol
• Synonyms: (4S*)-1-(2-aminoisonicotinoyl)-4-(methoxymethyl)-3,3-dimethylpiperidin-4-ol

CALCULATED PROPERTIES

JChem

• Acid pKa: 13.546737
• H Acceptors: 5
• H Donor: 2
• LogD (pH = 5.5): -0.13571055
• LogD (pH = 7.4): -0.016152527
• Log P: -0.014374669
• Molar Refractivity: 81.2035 cm^3
• Polarizability: 30.591942 Å^3
• Polar Surface Area: 88.68 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: -0.05
• LOG S: -2.61
• Polar Surface Area: 88.68 Å^2
• Rotatable Bonds: 3