3-{3-[4-(4-fluorophenyl)piperazin-1-yl]piperidine-1-carbonyl}-N,N-dimethylaniline

• ChemBase ID: 848907
• Molecular Formular: C24H31FN4O
• Molecular Mass: 410.5275432
• Monoisotopic Mass: 410.24818985
• SMILES: N1(C(=O)c2cc(N(C)C)ccc2)CC(N2CCN(c3ccc(cc3)F)CC2)CCC1
• Canonical SMILES: Fc1ccc(cc1)N1CCN(CC1)C1CCCN(C1)C(=O)c1cccc(c1)N(C)C
• InChI: InChI=1S/C24H31FN4O/c1-26(2)22-6-3-5-19(17-22)24(30)29-12-4-7-23(18-29)28-15-13-27(14-16-28)21-10-8-20(25)9-11-21/h3,5-6,8-11,17,23H,4,7,12-16,18H2,1-2H3
• InChIKey: PTBXBDMHSNINRI-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 3-{3-[4-(4-fluorophenyl)piperazin-1-yl]piperidine-1-carbonyl}-N,N-dimethylaniline
• IUPAC Traditional name: 3-{3-[4-(4-fluorophenyl)piperazin-1-yl]piperidine-1-carbonyl}-N,N-dimethylaniline
• Synonyms: 3-({3-[4-(4-fluorophenyl)-1-piperazinyl]-1-piperidinyl}carbonyl)-N,N-dimethylaniline

CALCULATED PROPERTIES

JChem

• H Acceptors: 4
• H Donor: 0
• LogD (pH = 5.5): 1.7257646
• LogD (pH = 7.4): 3.3774734
• Log P: 3.744433
• Molar Refractivity: 121.3537 cm^3
• Polarizability: 45.010143 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: 2
• H Donor: 0
• Log P: 3.46
• LOG S: -4.94
• Polar Surface Area: 30.03 Å^2
• Rotatable Bonds: 3