(3R,4R)-3-methyl-4-(oxan-4-yl)-1-(1H-pyrrole-2-carbonyl)piperidin-4-ol

• ChemBase ID: 692408
• Molecular Formular: C16H24N2O3
• Molecular Mass: 292.37336
• Monoisotopic Mass: 292.17869264
• SMILES: N1(C(=O)c2[nH]ccc2)C[C@H]([C@@](CC1)(C1CCOCC1)O)C
• Canonical SMILES: C[C@@H]1CN(CC[C@@]1(O)C1CCOCC1)C(=O)c1ccc[nH]1
• InChI: InChI=1S/C16H24N2O3/c1-12-11-18(15(19)14-3-2-7-17-14)8-6-16(12,20)13-4-9-21-10-5-13/h2-3,7,12-13,17,20H,4-6,8-11H2,1H3/t12-,16+/m1/s1
• InChIKey: RUXOBHHBBUJZAC-WBMJQRKESA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: (3R,4R)-3-methyl-4-(oxan-4-yl)-1-(1H-pyrrole-2-carbonyl)piperidin-4-ol
• IUPAC Traditional name: (3R,4R)-3-methyl-4-(oxan-4-yl)-1-(1H-pyrrole-2-carbonyl)piperidin-4-ol
• Synonyms: (3R*,4R*)-3-methyl-1-(1H-pyrrol-2-ylcarbonyl)-4-(tetrahydro-2H-pyran-4-yl)-4-piperidinol

CALCULATED PROPERTIES

JChem

• Acid pKa: 13.643514
• H Acceptors: 3
• H Donor: 2
• LogD (pH = 5.5): 0.4140621
• LogD (pH = 7.4): 0.41406193
• Log P: 0.4140622
• Molar Refractivity: 80.8899 cm^3
• Polarizability: 31.004065 Å^3
• Polar Surface Area: 65.56 Å^2
• Rotatable Bonds: 2
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 3
• H Donor: 2
• Log P: -0.91
• LOG S: -1.86
• Polar Surface Area: 65.56 Å^2
• Rotatable Bonds: 2