(3R,4R)-1-(1-cyclopentylpiperidine-4-carbonyl)-4-(2-methoxyethyl)-3-methylpiperidin-4-ol

• ChemBase ID: 579926
• Molecular Formular: C20H36N2O3
• Molecular Mass: 352.51144
• Monoisotopic Mass: 352.27259302
• SMILES: N1(C(=O)C2CCN(CC2)C2CCCC2)C[C@H]([C@@](CC1)(CCOC)O)C
• Canonical SMILES: COCC[C@]1(O)CCN(C[C@H]1C)C(=O)C1CCN(CC1)C1CCCC1
• InChI: InChI=1S/C20H36N2O3/c1-16-15-22(13-9-20(16,24)10-14-25-2)19(23)17-7-11-21(12-8-17)18-5-3-4-6-18/h16-18,24H,3-15H2,1-2H3/t16-,20-/m1/s1
• InChIKey: BIVBMHPTFYTVJY-OXQOHEQNSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: (3R,4R)-1-(1-cyclopentylpiperidine-4-carbonyl)-4-(2-methoxyethyl)-3-methylpiperidin-4-ol
• IUPAC Traditional name: (3R,4R)-1-(1-cyclopentylpiperidine-4-carbonyl)-4-(2-methoxyethyl)-3-methylpiperidin-4-ol
• Synonyms: (3R*,4R*)-1-[(1-cyclopentyl-4-piperidinyl)carbonyl]-4-(2-methoxyethyl)-3-methyl-4-piperidinol

CALCULATED PROPERTIES

JChem

• Acid pKa: 14.403977
• H Acceptors: 4
• H Donor: 1
• LogD (pH = 5.5): -2.4423797
• LogD (pH = 7.4): -1.3600403
• Log P: 0.9925276
• Molar Refractivity: 100.338 cm^3
• Polarizability: 39.42733 Å^3
• Polar Surface Area: 53.01 Å^2
• Rotatable Bonds: 5
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 4
• H Donor: 1
• Log P: 1.79
• LOG S: -3.3
• Polar Surface Area: 53.01 Å^2
• Rotatable Bonds: 5