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

• ChemBase ID: 553593
• Molecular Formular: C19H29N3O3
• Molecular Mass: 347.45186
• Monoisotopic Mass: 347.2208918
• SMILES: c1(c(N(C2CCCCC2)C)nccc1)C(=O)N1C[C@@H]([C@H](CC1)CO)O
• Canonical SMILES: OC[C@H]1CCN(C[C@@H]1O)C(=O)c1cccnc1N(C1CCCCC1)C
• InChI: InChI=1S/C19H29N3O3/c1-21(15-6-3-2-4-7-15)18-16(8-5-10-20-18)19(25)22-11-9-14(13-23)17(24)12-22/h5,8,10,14-15,17,23-24H,2-4,6-7,9,11-13H2,1H3/t14-,17+/m1/s1
• InChIKey: WCADEHNWPQWUMX-PBHICJAKSA-N

NAMES AND DATABASE IDS

Names

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

CALCULATED PROPERTIES

JChem

• Acid pKa: 14.4344
• H Acceptors: 5
• H Donor: 2
• LogD (pH = 5.5): 1.1576433
• LogD (pH = 7.4): 1.2984966
• Log P: 1.3006512
• Molar Refractivity: 98.3342 cm^3
• Polarizability: 37.143044 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: 0.44
• LOG S: -2.11
• Polar Surface Area: 76.9 Å^2
• Rotatable Bonds: 4