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

• ChemBase ID: 518268
• Molecular Formular: C26H35N3O3
• Molecular Mass: 437.5744
• Monoisotopic Mass: 437.267842
• SMILES: N1(C(=O)c2ccc(OC3CCN(Cc4ncccc4)CC3)cc2)C(CCCO)CCCC1
• Canonical SMILES: OCCCC1CCCCN1C(=O)c1ccc(cc1)OC1CCN(CC1)Cc1ccccn1
• InChI: InChI=1S/C26H35N3O3/c30-19-5-8-23-7-2-4-16-29(23)26(31)21-9-11-24(12-10-21)32-25-13-17-28(18-14-25)20-22-6-1-3-15-27-22/h1,3,6,9-12,15,23,25,30H,2,4-5,7-8,13-14,16-20H2
• InChIKey: AZQXOVZIGGRBDL-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

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

CALCULATED PROPERTIES

JChem

• Acid pKa: 15.972033
• H Acceptors: 5
• H Donor: 1
• LogD (pH = 5.5): 0.8643682
• LogD (pH = 7.4): 2.32906
• Log P: 2.5259993
• Molar Refractivity: 126.3921 cm^3
• Polarizability: 48.998222 Å^3
• Polar Surface Area: 65.9 Å^2
• Rotatable Bonds: 8
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 5
• H Donor: 1
• Log P: 1.96
• LOG S: -4.44
• Polar Surface Area: 65.9 Å^2
• Rotatable Bonds: 8