1-[1-(4-methoxy-3-{[1-(propan-2-yl)piperidin-4-yl]oxy}benzoyl)piperidin-4-yl]propan-1-ol

• ChemBase ID: 862401
• Molecular Formular: C24H38N2O4
• Molecular Mass: 418.56952
• Monoisotopic Mass: 418.28315771
• SMILES: C(=O)(N1CCC(CC1)C(O)CC)c1cc(OC2CCN(CC2)C(C)C)c(cc1)OC
• Canonical SMILES: CCC(C1CCN(CC1)C(=O)c1ccc(c(c1)OC1CCN(CC1)C(C)C)OC)O
• InChI: InChI=1S/C24H38N2O4/c1-5-21(27)18-8-12-26(13-9-18)24(28)19-6-7-22(29-4)23(16-19)30-20-10-14-25(15-11-20)17(2)3/h6-7,16-18,20-21,27H,5,8-15H2,1-4H3
• InChIKey: RMEMMCJYSNKROE-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 1-[1-(4-methoxy-3-{[1-(propan-2-yl)piperidin-4-yl]oxy}benzoyl)piperidin-4-yl]propan-1-ol
• IUPAC Traditional name: 1-(1-{3-[(1-isopropylpiperidin-4-yl)oxy]-4-methoxybenzoyl}piperidin-4-yl)propan-1-ol
• Synonyms: 1-(1-{3-[(1-isopropyl-4-piperidinyl)oxy]-4-methoxybenzoyl}-4-piperidinyl)-1-propanol

CALCULATED PROPERTIES

JChem

• Acid pKa: 14.955719
• H Acceptors: 5
• H Donor: 1
• LogD (pH = 5.5): -0.70152026
• LogD (pH = 7.4): 0.91423357
• Log P: 2.4738426
• Molar Refractivity: 119.9598 cm^3
• Polarizability: 46.50889 Å^3
• Polar Surface Area: 62.24 Å^2
• Rotatable Bonds: 7
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 5
• H Donor: 1
• Log P: 1.79
• LOG S: -4.01
• Polar Surface Area: 62.24 Å^2
• Rotatable Bonds: 4