1-[4-(piperidin-1-ylmethyl)benzoyl]-4-(pyridin-4-ylmethyl)piperazine

• ChemBase ID: 781626
• Molecular Formular: C23H30N4O
• Molecular Mass: 378.5105
• Monoisotopic Mass: 378.2419616
• SMILES: C(=O)(N1CCN(Cc2ccncc2)CC1)c1ccc(CN2CCCCC2)cc1
• Canonical SMILES: O=C(c1ccc(cc1)CN1CCCCC1)N1CCN(CC1)Cc1ccncc1
• InChI: InChI=1S/C23H30N4O/c28-23(22-6-4-20(5-7-22)18-25-12-2-1-3-13-25)27-16-14-26(15-17-27)19-21-8-10-24-11-9-21/h4-11H,1-3,12-19H2
• InChIKey: IYFGAWCSFIXRPI-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 1-[4-(piperidin-1-ylmethyl)benzoyl]-4-(pyridin-4-ylmethyl)piperazine
• IUPAC Traditional name: 1-[4-(piperidin-1-ylmethyl)benzoyl]-4-(pyridin-4-ylmethyl)piperazine
• Synonyms: 1-[4-(1-piperidinylmethyl)benzoyl]-4-(4-pyridinylmethyl)piperazine

CALCULATED PROPERTIES

JChem

• H Acceptors: 4
• H Donor: 0
• LogD (pH = 5.5): -1.6919551
• LogD (pH = 7.4): 0.823644
• Log P: 2.4169214
• Molar Refractivity: 114.1203 cm^3
• Polarizability: 43.71343 Å^3
• Polar Surface Area: 39.68 Å^2
• Rotatable Bonds: 5
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 4
• H Donor: 0
• Log P: 0.93
• LOG S: -1.45
• Polar Surface Area: 39.68 Å^2
• Rotatable Bonds: 5