(3R,4R)-1-{2-[cyclohexyl(methyl)amino]pyridine-3-carbonyl}-4-ethylpiperidine-3,4-diol

• ChemBase ID: 702252
• Molecular Formular: C20H31N3O3
• Molecular Mass: 361.47844
• Monoisotopic Mass: 361.23654187
• SMILES: c1(c(N(C2CCCCC2)C)nccc1)C(=O)N1C[C@H]([C@@](CC1)(O)CC)O
• Canonical SMILES: CC[C@@]1(O)CCN(C[C@H]1O)C(=O)c1cccnc1N(C1CCCCC1)C
• InChI: InChI=1S/C20H31N3O3/c1-3-20(26)11-13-23(14-17(20)24)19(25)16-10-7-12-21-18(16)22(2)15-8-5-4-6-9-15/h7,10,12,15,17,24,26H,3-6,8-9,11,13-14H2,1-2H3/t17-,20-/m1/s1
• InChIKey: MMLXKJVPPUQAHT-YLJYHZDGSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: (3R,4R)-1-{2-[cyclohexyl(methyl)amino]pyridine-3-carbonyl}-4-ethylpiperidine-3,4-diol
• IUPAC Traditional name: (3R,4R)-1-{2-[cyclohexyl(methyl)amino]pyridine-3-carbonyl}-4-ethylpiperidine-3,4-diol
• Synonyms: (3R*,4R*)-1-({2-[cyclohexyl(methyl)amino]pyridin-3-yl}carbonyl)-4-ethylpiperidine-3,4-diol

CALCULATED PROPERTIES

JChem

• Acid pKa: 13.381536
• H Acceptors: 5
• H Donor: 2
• LogD (pH = 5.5): 1.843207
• LogD (pH = 7.4): 1.9840469
• Log P: 1.9862018
• Molar Refractivity: 102.5128 cm^3
• Polarizability: 38.980133 Å^3
• Polar Surface Area: 76.9 Å^2
• Rotatable Bonds: 4
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 4
• H Donor: 2
• Log P: 1.74
• LOG S: -3.32
• Polar Surface Area: 76.9 Å^2
• Rotatable Bonds: 4