1-[1-(1-ethylpiperidine-4-carbonyl)piperidin-3-yl]-4-(4-fluorophenyl)piperazine

• ChemBase ID: 416408
• Molecular Formular: C23H35FN4O
• Molecular Mass: 402.5486032
• Monoisotopic Mass: 402.27948998
• SMILES: N1(C(=O)C2CCN(CC2)CC)CC(N2CCN(c3ccc(cc3)F)CC2)CCC1
• Canonical SMILES: CCN1CCC(CC1)C(=O)N1CCCC(C1)N1CCN(CC1)c1ccc(cc1)F
• InChI: InChI=1S/C23H35FN4O/c1-2-25-12-9-19(10-13-25)23(29)28-11-3-4-22(18-28)27-16-14-26(15-17-27)21-7-5-20(24)6-8-21/h5-8,19,22H,2-4,9-18H2,1H3
• InChIKey: DHEYFJQRGSMLME-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 1-[1-(1-ethylpiperidine-4-carbonyl)piperidin-3-yl]-4-(4-fluorophenyl)piperazine
• IUPAC Traditional name: 1-[1-(1-ethylpiperidine-4-carbonyl)piperidin-3-yl]-4-(4-fluorophenyl)piperazine
• Synonyms: 1-{1-[(1-ethyl-4-piperidinyl)carbonyl]-3-piperidinyl}-4-(4-fluorophenyl)piperazine

CALCULATED PROPERTIES

JChem

• H Acceptors: 4
• H Donor: 0
• LogD (pH = 5.5): -2.635678
• LogD (pH = 7.4): 0.5865098
• Log P: 2.6256483
• Molar Refractivity: 116.7295 cm^3
• Polarizability: 44.501457 Å^3
• Polar Surface Area: 30.03 Å^2
• Rotatable Bonds: 4
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 3
• H Donor: 0
• Log P: 1.87
• LOG S: -2.28
• Polar Surface Area: 30.03 Å^2
• Rotatable Bonds: 3