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

• ChemBase ID: 376086
• Molecular Formular: C26H35N3O3
• Molecular Mass: 437.5744
• Monoisotopic Mass: 437.267842
• SMILES: C(=O)(N1CCC(CC1)C(O)CC)c1ccc(OC2CCN(Cc3ncccc3)CC2)cc1
• Canonical SMILES: CCC(C1CCN(CC1)C(=O)c1ccc(cc1)OC1CCN(CC1)Cc1ccccn1)O
• InChI: InChI=1S/C26H35N3O3/c1-2-25(30)20-10-17-29(18-11-20)26(31)21-6-8-23(9-7-21)32-24-12-15-28(16-13-24)19-22-5-3-4-14-27-22/h3-9,14,20,24-25,30H,2,10-13,15-19H2,1H3
• InChIKey: ANPWNWZIXYMHEQ-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

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

CALCULATED PROPERTIES

JChem

• Acid pKa: 14.955719
• H Acceptors: 5
• H Donor: 1
• LogD (pH = 5.5): 0.784667
• LogD (pH = 7.4): 2.2494245
• Log P: 2.4464035
• Molar Refractivity: 126.2627 cm^3
• Polarizability: 48.998253 Å^3
• Polar Surface Area: 65.9 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: 1.74
• LOG S: -4.75
• Polar Surface Area: 65.9 Å^2
• Rotatable Bonds: 6