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

• ChemBase ID: 593174
• Molecular Formular: C28H38N2O3
• Molecular Mass: 450.61292
• Monoisotopic Mass: 450.28824309
• SMILES: N1(C(=O)c2ccc(OC3CCN(CC3)CCc3ccccc3)cc2)C(CCCO)CCCC1
• Canonical SMILES: OCCCC1CCCCN1C(=O)c1ccc(cc1)OC1CCN(CC1)CCc1ccccc1
• InChI: InChI=1S/C28H38N2O3/c31-22-6-10-25-9-4-5-18-30(25)28(32)24-11-13-26(14-12-24)33-27-16-20-29(21-17-27)19-15-23-7-2-1-3-8-23/h1-3,7-8,11-14,25,27,31H,4-6,9-10,15-22H2
• InChIKey: DMDGSNNAESPBAH-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

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

CALCULATED PROPERTIES

JChem

• Acid pKa: 15.972033
• H Acceptors: 4
• H Donor: 1
• LogD (pH = 5.5): 0.8372699
• LogD (pH = 7.4): 2.497216
• Log P: 3.950861
• Molar Refractivity: 133.8262 cm^3
• Polarizability: 51.671513 Å^3
• Polar Surface Area: 53.01 Å^2
• Rotatable Bonds: 9
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 4
• H Donor: 1
• Log P: 3.6
• LOG S: -5.46
• Polar Surface Area: 53.01 Å^2
• Rotatable Bonds: 9