1-(2-phenoxyethyl)-4-[4-(pyrrolidine-1-carbonyl)pyridin-2-yl]piperazine

• ChemBase ID: 413247
• Molecular Formular: C22H28N4O2
• Molecular Mass: 380.48332
• Monoisotopic Mass: 380.22122616
• SMILES: C(=O)(N1CCCC1)c1cc(N2CCN(CC2)CCOc2ccccc2)ncc1
• Canonical SMILES: O=C(c1ccnc(c1)N1CCN(CC1)CCOc1ccccc1)N1CCCC1
• InChI: InChI=1S/C22H28N4O2/c27-22(26-10-4-5-11-26)19-8-9-23-21(18-19)25-14-12-24(13-15-25)16-17-28-20-6-2-1-3-7-20/h1-3,6-9,18H,4-5,10-17H2
• InChIKey: IOQUQXWDWBRZAC-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 1-(2-phenoxyethyl)-4-[4-(pyrrolidine-1-carbonyl)pyridin-2-yl]piperazine
• IUPAC Traditional name: 1-(2-phenoxyethyl)-4-[4-(pyrrolidine-1-carbonyl)pyridin-2-yl]piperazine
• Synonyms: 1-(2-phenoxyethyl)-4-[4-(1-pyrrolidinylcarbonyl)-2-pyridinyl]piperazine

CALCULATED PROPERTIES

JChem

• H Acceptors: 5
• H Donor: 0
• LogD (pH = 5.5): 0.7829461
• LogD (pH = 7.4): 2.3664222
• Log P: 2.653034
• Molar Refractivity: 111.6583 cm^3
• Polarizability: 42.157616 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: 4
• H Donor: 0
• Log P: 1.69
• LOG S: -3.42
• Polar Surface Area: 48.91 Å^2
• Rotatable Bonds: 6