1-(4-ethylpiperazin-1-yl)-3-{1-[(4-fluoro-3-methoxyphenyl)methyl]piperidin-4-yl}propan-1-one

• ChemBase ID: 856706
• Molecular Formular: C22H34FN3O2
• Molecular Mass: 391.5226632
• Monoisotopic Mass: 391.26350556
• SMILES: N1(C(=O)CCC2CCN(Cc3cc(c(cc3)F)OC)CC2)CCN(CC1)CC
• Canonical SMILES: CCN1CCN(CC1)C(=O)CCC1CCN(CC1)Cc1ccc(c(c1)OC)F
• InChI: InChI=1S/C22H34FN3O2/c1-3-24-12-14-26(15-13-24)22(27)7-5-18-8-10-25(11-9-18)17-19-4-6-20(23)21(16-19)28-2/h4,6,16,18H,3,5,7-15,17H2,1-2H3
• InChIKey: CNZMGQSEGQHDID-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 1-(4-ethylpiperazin-1-yl)-3-{1-[(4-fluoro-3-methoxyphenyl)methyl]piperidin-4-yl}propan-1-one
• IUPAC Traditional name: 1-(4-ethylpiperazin-1-yl)-3-{1-[(4-fluoro-3-methoxyphenyl)methyl]piperidin-4-yl}propan-1-one
• Synonyms: 1-ethyl-4-{3-[1-(4-fluoro-3-methoxybenzyl)-4-piperidinyl]propanoyl}piperazine

CALCULATED PROPERTIES

JChem

• H Acceptors: 4
• H Donor: 0
• LogD (pH = 5.5): -2.0554543
• LogD (pH = 7.4): 1.278124
• Log P: 2.4502912
• Molar Refractivity: 111.2526 cm^3
• Polarizability: 42.92354 Å^3
• Polar Surface Area: 36.02 Å^2
• Rotatable Bonds: 7
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 4
• H Donor: 0
• Log P: 3.27
• LOG S: -1.61
• Polar Surface Area: 36.02 Å^2
• Rotatable Bonds: 5