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

• ChemBase ID: 357796
• Molecular Formular: C26H34N2O3
• Molecular Mass: 422.55976
• Monoisotopic Mass: 422.25694296
• SMILES: C(=O)(N1CCC(CC1)CO)c1ccc(OC2CCN(CC2)CCc2ccccc2)cc1
• Canonical SMILES: OCC1CCN(CC1)C(=O)c1ccc(cc1)OC1CCN(CC1)CCc1ccccc1
• InChI: InChI=1S/C26H34N2O3/c29-20-22-11-18-28(19-12-22)26(30)23-6-8-24(9-7-23)31-25-13-16-27(17-14-25)15-10-21-4-2-1-3-5-21/h1-9,22,25,29H,10-20H2
• InChIKey: XPBCZHSRIKNCHI-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

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

CALCULATED PROPERTIES

JChem

• Acid pKa: 15.467147
• H Acceptors: 4
• H Donor: 1
• LogD (pH = 5.5): -0.18148758
• LogD (pH = 7.4): 1.4784186
• Log P: 2.9321678
• Molar Refractivity: 124.754 cm^3
• Polarizability: 47.984528 Å^3
• Polar Surface Area: 53.01 Å^2
• Rotatable Bonds: 7
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 4
• H Donor: 1
• Log P: 2.54
• LOG S: -4.99
• Polar Surface Area: 53.01 Å^2
• Rotatable Bonds: 7