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

• ChemBase ID: 423184
• Molecular Formular: C18H28N4O2
• Molecular Mass: 332.44052
• Monoisotopic Mass: 332.22122616
• SMILES: c1(c(N(C2CCCCC2)C)nccc1)C(=O)N1C[C@H]([C@@H](CC1)N)O
• Canonical SMILES: N[C@@H]1CCN(C[C@H]1O)C(=O)c1cccnc1N(C1CCCCC1)C
• InChI: InChI=1S/C18H28N4O2/c1-21(13-6-3-2-4-7-13)17-14(8-5-10-20-17)18(24)22-11-9-15(19)16(23)12-22/h5,8,10,13,15-16,23H,2-4,6-7,9,11-12,19H2,1H3/t15-,16-/m1/s1
• InChIKey: SJQHFMMGHLBAGH-HZPDHXFCSA-N

NAMES AND DATABASE IDS

Names

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

CALCULATED PROPERTIES

JChem

• Acid pKa: 14.219432
• H Acceptors: 5
• H Donor: 2
• LogD (pH = 5.5): -2.0451863
• LogD (pH = 7.4): -0.89604634
• Log P: 1.0762209
• Molar Refractivity: 95.0081 cm^3
• Polarizability: 36.196373 Å^3
• Polar Surface Area: 82.69 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: 0.35
• LOG S: -3.23
• Polar Surface Area: 82.69 Å^2
• Rotatable Bonds: 3