2-(2-{[3-(4-phenylpiperazin-1-yl)piperidin-1-yl]methyl}-1H-pyrrol-1-yl)pyrimidine

• ChemBase ID: 478054
• Molecular Formular: C24H30N6
• Molecular Mass: 402.5352
• Monoisotopic Mass: 402.25319499
• SMILES: n1(c(CN2CC(N3CCN(CC3)c3ccccc3)CCC2)ccc1)c1ncccn1
• Canonical SMILES: c1ccc(cc1)N1CCN(CC1)C1CCCN(C1)Cc1cccn1c1ncccn1
• InChI: InChI=1S/C24H30N6/c1-2-7-21(8-3-1)28-15-17-29(18-16-28)22-9-4-13-27(19-22)20-23-10-5-14-30(23)24-25-11-6-12-26-24/h1-3,5-8,10-12,14,22H,4,9,13,15-20H2
• InChIKey: JZJOOTSJQWXPTR-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 2-(2-{[3-(4-phenylpiperazin-1-yl)piperidin-1-yl]methyl}-1H-pyrrol-1-yl)pyrimidine
• IUPAC Traditional name: 2-(2-{[3-(4-phenylpiperazin-1-yl)piperidin-1-yl]methyl}pyrrol-1-yl)pyrimidine
• Synonyms: 2-(2-{[3-(4-phenyl-1-piperazinyl)-1-piperidinyl]methyl}-1H-pyrrol-1-yl)pyrimidine

CALCULATED PROPERTIES

JChem

• H Acceptors: 5
• H Donor: 0
• LogD (pH = 5.5): 0.56973433
• LogD (pH = 7.4): 2.3410792
• Log P: 3.773887
• Molar Refractivity: 132.6198 cm^3
• Polarizability: 46.62126 Å^3
• Polar Surface Area: 40.43 Å^2
• Rotatable Bonds: 5
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 5
• H Donor: 0
• Log P: 2.7
• LOG S: -3.08
• Polar Surface Area: 40.43 Å^2
• Rotatable Bonds: 5