2-[3-(4-phenylpiperazin-1-yl)piperidine-1-carbonyl]pyrazine

• ChemBase ID: 858683
• Molecular Formular: C20H25N5O
• Molecular Mass: 351.4454
• Monoisotopic Mass: 351.20591045
• SMILES: N1(C(=O)c2nccnc2)CC(N2CCN(CC2)c2ccccc2)CCC1
• Canonical SMILES: O=C(c1cnccn1)N1CCCC(C1)N1CCN(CC1)c1ccccc1
• InChI: InChI=1S/C20H25N5O/c26-20(19-15-21-8-9-22-19)25-10-4-7-18(16-25)24-13-11-23(12-14-24)17-5-2-1-3-6-17/h1-3,5-6,8-9,15,18H,4,7,10-14,16H2
• InChIKey: APQVSSFUJPUUSY-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 2-[3-(4-phenylpiperazin-1-yl)piperidine-1-carbonyl]pyrazine
• IUPAC Traditional name: 2-[3-(4-phenylpiperazin-1-yl)piperidine-1-carbonyl]pyrazine
• Synonyms: 2-{[3-(4-phenyl-1-piperazinyl)-1-piperidinyl]carbonyl}pyrazine

CALCULATED PROPERTIES

JChem

• H Acceptors: 5
• H Donor: 0
• LogD (pH = 5.5): -0.43937534
• LogD (pH = 7.4): 1.1490313
• Log P: 1.4441925
• Molar Refractivity: 102.0229 cm^3
• Polarizability: 38.753754 Å^3
• Polar Surface Area: 52.57 Å^2
• Rotatable Bonds: 3
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 4
• H Donor: 0
• Log P: 0.61
• LOG S: -2.46
• Polar Surface Area: 52.57 Å^2
• Rotatable Bonds: 3