5-[3-(4-phenylpiperazin-1-yl)piperidine-1-carbonyl]-3,4-dihydropyrimidin-4-one

• ChemBase ID: 694865
• Molecular Formular: C20H25N5O2
• Molecular Mass: 367.4448
• Monoisotopic Mass: 367.20082507
• SMILES: c1(C(=O)N2CC(N3CCN(CC3)c3ccccc3)CCC2)c(=O)[nH]cnc1
• Canonical SMILES: O=C(c1cnc[nH]c1=O)N1CCCC(C1)N1CCN(CC1)c1ccccc1
• InChI: InChI=1S/C20H25N5O2/c26-19-18(13-21-15-22-19)20(27)25-8-4-7-17(14-25)24-11-9-23(10-12-24)16-5-2-1-3-6-16/h1-3,5-6,13,15,17H,4,7-12,14H2,(H,21,22,26)
• InChIKey: QHRZLWGPIITTFV-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 5-[3-(4-phenylpiperazin-1-yl)piperidine-1-carbonyl]-3,4-dihydropyrimidin-4-one
• IUPAC Traditional name: 5-[3-(4-phenylpiperazin-1-yl)piperidine-1-carbonyl]-3H-pyrimidin-4-one
• Synonyms: 5-{[3-(4-phenyl-1-piperazinyl)-1-piperidinyl]carbonyl}-4(3H)-pyrimidinone

CALCULATED PROPERTIES

JChem

• Acid pKa: 9.17143
• H Acceptors: 5
• H Donor: 1
• LogD (pH = 5.5): -1.3626453
• LogD (pH = 7.4): 0.35638824
• Log P: 0.66290987
• Molar Refractivity: 104.328 cm^3
• Polarizability: 39.500103 Å^3
• Polar Surface Area: 68.25 Å^2
• Rotatable Bonds: 3
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 4
• H Donor: 1
• Log P: -0.32
• LOG S: -2.92
• Polar Surface Area: 72.54 Å^2
• Rotatable Bonds: 3