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

• ChemBase ID: 373726
• Molecular Formular: C24H32N4O2
• Molecular Mass: 408.53648
• Monoisotopic Mass: 408.25252628
• SMILES: C(=O)(c1c(OC2CCN(Cc3ncccc3)CC2)cccc1)N1CCN(CC1)CC
• Canonical SMILES: CCN1CCN(CC1)C(=O)c1ccccc1OC1CCN(CC1)Cc1ccccn1
• InChI: InChI=1S/C24H32N4O2/c1-2-26-15-17-28(18-16-26)24(29)22-8-3-4-9-23(22)30-21-10-13-27(14-11-21)19-20-7-5-6-12-25-20/h3-9,12,21H,2,10-11,13-19H2,1H3
• InChIKey: LBIYYCNYQVNJRK-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

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

CALCULATED PROPERTIES

JChem

• H Acceptors: 5
• H Donor: 0
• LogD (pH = 5.5): -1.2145141
• LogD (pH = 7.4): 1.6005068
• Log P: 1.9325732
• Molar Refractivity: 119.5763 cm^3
• Polarizability: 46.227894 Å^3
• Polar Surface Area: 48.91 Å^2
• Rotatable Bonds: 6
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 5
• H Donor: 0
• Log P: 2.43
• LOG S: -2.07
• Polar Surface Area: 48.91 Å^2
• Rotatable Bonds: 5