3-{[1-(2-phenylethyl)piperidin-4-yl]oxy}-N-(pyridin-2-ylmethyl)benzamide

• ChemBase ID: 487183
• Molecular Formular: C26H29N3O2
• Molecular Mass: 415.52736
• Monoisotopic Mass: 415.22597718
• SMILES: C(=O)(NCc1ncccc1)c1cc(OC2CCN(CC2)CCc2ccccc2)ccc1
• Canonical SMILES: O=C(c1cccc(c1)OC1CCN(CC1)CCc1ccccc1)NCc1ccccn1
• InChI: InChI=1S/C26H29N3O2/c30-26(28-20-23-10-4-5-15-27-23)22-9-6-11-25(19-22)31-24-13-17-29(18-14-24)16-12-21-7-2-1-3-8-21/h1-11,15,19,24H,12-14,16-18,20H2,(H,28,30)
• InChIKey: SBLAUDAZXOSHGG-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 3-{[1-(2-phenylethyl)piperidin-4-yl]oxy}-N-(pyridin-2-ylmethyl)benzamide
• IUPAC Traditional name: 3-{[1-(2-phenylethyl)piperidin-4-yl]oxy}-N-(pyridin-2-ylmethyl)benzamide
• Synonyms: 3-{[1-(2-phenylethyl)-4-piperidinyl]oxy}-N-(2-pyridinylmethyl)benzamide

CALCULATED PROPERTIES

JChem

• Acid pKa: 14.435025
• H Acceptors: 4
• H Donor: 1
• LogD (pH = 5.5): 0.4011634
• LogD (pH = 7.4): 2.0876207
• Log P: 3.5181038
• Molar Refractivity: 123.2485 cm^3
• Polarizability: 47.59155 Å^3
• Polar Surface Area: 54.46 Å^2
• Rotatable Bonds: 8
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 4
• H Donor: 1
• Log P: 3.52
• LOG S: -5.71
• Polar Surface Area: 54.46 Å^2
• Rotatable Bonds: 8