5-chloro-2-{4-[2-methyl-2-(piperidin-1-yl)propyl]piperazin-1-yl}pyrimidine

• ChemBase ID: 792751
• Molecular Formular: C17H28ClN5
• Molecular Mass: 337.89072
• Monoisotopic Mass: 337.2033236
• SMILES: c1(N2CCN(CC(N3CCCCC3)(C)C)CC2)ncc(cn1)Cl
• Canonical SMILES: CC(N1CCCCC1)(CN1CCN(CC1)c1ncc(cn1)Cl)C
• InChI: InChI=1S/C17H28ClN5/c1-17(2,23-6-4-3-5-7-23)14-21-8-10-22(11-9-21)16-19-12-15(18)13-20-16/h12-13H,3-11,14H2,1-2H3
• InChIKey: PKNCEFUGXICZNZ-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 5-chloro-2-{4-[2-methyl-2-(piperidin-1-yl)propyl]piperazin-1-yl}pyrimidine
• IUPAC Traditional name: 5-chloro-2-{4-[2-methyl-2-(piperidin-1-yl)propyl]piperazin-1-yl}pyrimidine
• Synonyms: 5-chloro-2-[4-(2-methyl-2-piperidin-1-ylpropyl)piperazin-1-yl]pyrimidine

CALCULATED PROPERTIES

JChem

• H Acceptors: 5
• H Donor: 0
• LogD (pH = 5.5): -0.68903446
• LogD (pH = 7.4): 0.3117825
• Log P: 2.8538918
• Molar Refractivity: 97.1699 cm^3
• Polarizability: 37.100086 Å^3
• Polar Surface Area: 35.5 Å^2
• Rotatable Bonds: 4
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 4
• H Donor: 0
• Log P: 1.96
• LOG S: -2.33
• Polar Surface Area: 35.5 Å^2
• Rotatable Bonds: 4