(3R,4R)-4-(2-methoxyethyl)-3-methyl-1-[4-(pyrrolidin-1-yl)benzoyl]piperidin-4-ol

• ChemBase ID: 470333
• Molecular Formular: C20H30N2O3
• Molecular Mass: 346.4638
• Monoisotopic Mass: 346.22564283
• SMILES: N1(C(=O)c2ccc(N3CCCC3)cc2)C[C@H]([C@@](CC1)(CCOC)O)C
• Canonical SMILES: COCC[C@]1(O)CCN(C[C@H]1C)C(=O)c1ccc(cc1)N1CCCC1
• InChI: InChI=1S/C20H30N2O3/c1-16-15-22(13-9-20(16,24)10-14-25-2)19(23)17-5-7-18(8-6-17)21-11-3-4-12-21/h5-8,16,24H,3-4,9-15H2,1-2H3/t16-,20-/m1/s1
• InChIKey: SPJDZCBRUCFCON-OXQOHEQNSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: (3R,4R)-4-(2-methoxyethyl)-3-methyl-1-[4-(pyrrolidin-1-yl)benzoyl]piperidin-4-ol
• IUPAC Traditional name: (3R,4R)-4-(2-methoxyethyl)-3-methyl-1-[4-(pyrrolidin-1-yl)benzoyl]piperidin-4-ol
• Synonyms: (3R*,4R*)-4-(2-methoxyethyl)-3-methyl-1-(4-pyrrolidin-1-ylbenzoyl)piperidin-4-ol

CALCULATED PROPERTIES

JChem

• Acid pKa: 14.403935
• H Acceptors: 4
• H Donor: 1
• LogD (pH = 5.5): 1.51362
• LogD (pH = 7.4): 1.5191448
• Log P: 1.5192157
• Molar Refractivity: 100.8386 cm^3
• Polarizability: 38.094723 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: 3
• H Donor: 1
• Log P: 0.99
• LOG S: -2.57
• Polar Surface Area: 53.01 Å^2
• Rotatable Bonds: 5