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

• ChemBase ID: 362776
• Molecular Formular: C24H31N3O3
• Molecular Mass: 409.52124
• Monoisotopic Mass: 409.23654187
• SMILES: N1(C(=O)c2ccc(OC3CCN(Cc4ncccc4)CC3)cc2)C(CO)CCCC1
• Canonical SMILES: OCC1CCCCN1C(=O)c1ccc(cc1)OC1CCN(CC1)Cc1ccccn1
• InChI: InChI=1S/C24H31N3O3/c28-18-21-6-2-4-14-27(21)24(29)19-7-9-22(10-8-19)30-23-11-15-26(16-12-23)17-20-5-1-3-13-25-20/h1,3,5,7-10,13,21,23,28H,2,4,6,11-12,14-18H2
• InChIKey: VTDDGEZFXDHOHW-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

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

CALCULATED PROPERTIES

JChem

• Molar Refractivity: 116.8821 cm^3
• Polarizability: 45.314716 Å^3
• Polar Surface Area: 65.9 Å^2
• Rotatable Bonds: 6
• Lipinski's Rule of Five: true
• Acid pKa: 15.093942
• H Acceptors: 5
• H Donor: 1
• LogD (pH = 5.5): 0.28710705
• LogD (pH = 7.4): 1.7517607
• Log P: 1.9486768

供应商提供(Chembridge)

• Polar Surface Area: 65.9 Å^2
• Rotatable Bonds: 6
• H Acceptors: 5
• H Donor: 1
• Log P: 1.93
• LOG S: -3.78