1-{3-[4-(3-chlorophenyl)piperazin-1-yl]piperidin-1-yl}-3-(pyrazin-2-yl)propan-1-one

• ChemBase ID: 786103
• Molecular Formular: C22H28ClN5O
• Molecular Mass: 413.94362
• Monoisotopic Mass: 413.19823822
• SMILES: N1(C(=O)CCc2nccnc2)CC(N2CCN(c3cc(Cl)ccc3)CC2)CCC1
• Canonical SMILES: Clc1cccc(c1)N1CCN(CC1)C1CCCN(C1)C(=O)CCc1cnccn1
• InChI: InChI=1S/C22H28ClN5O/c23-18-3-1-4-20(15-18)26-11-13-27(14-12-26)21-5-2-10-28(17-21)22(29)7-6-19-16-24-8-9-25-19/h1,3-4,8-9,15-16,21H,2,5-7,10-14,17H2
• InChIKey: LETFWXKHGSLFDV-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 1-{3-[4-(3-chlorophenyl)piperazin-1-yl]piperidin-1-yl}-3-(pyrazin-2-yl)propan-1-one
• IUPAC Traditional name: 1-{3-[4-(3-chlorophenyl)piperazin-1-yl]piperidin-1-yl}-3-(pyrazin-2-yl)propan-1-one
• Synonyms: 2-(3-{3-[4-(3-chlorophenyl)-1-piperazinyl]-1-piperidinyl}-3-oxopropyl)pyrazine

CALCULATED PROPERTIES

JChem

• H Acceptors: 5
• H Donor: 0
• LogD (pH = 5.5): -0.16188514
• LogD (pH = 7.4): 1.5250187
• Log P: 1.9610369
• Molar Refractivity: 115.4283 cm^3
• Polarizability: 44.511765 Å^3
• Polar Surface Area: 52.57 Å^2
• Rotatable Bonds: 5
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 4
• H Donor: 0
• Log P: 1.35
• LOG S: -3.28
• Polar Surface Area: 52.57 Å^2
• Rotatable Bonds: 5