3-(1-methylpiperidin-2-yl)-1-[4-(pyrimidin-2-yl)piperazin-1-yl]propan-1-one

• ChemBase ID: 408318
• Molecular Formular: C17H27N5O
• Molecular Mass: 317.42918
• Monoisotopic Mass: 317.22156051
• SMILES: c1(N2CCN(C(=O)CCC3N(C)CCCC3)CC2)ncccn1
• Canonical SMILES: CN1CCCCC1CCC(=O)N1CCN(CC1)c1ncccn1
• InChI: InChI=1S/C17H27N5O/c1-20-10-3-2-5-15(20)6-7-16(23)21-11-13-22(14-12-21)17-18-8-4-9-19-17/h4,8-9,15H,2-3,5-7,10-14H2,1H3
• InChIKey: LLIWYVMCSHHRFA-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 3-(1-methylpiperidin-2-yl)-1-[4-(pyrimidin-2-yl)piperazin-1-yl]propan-1-one
• IUPAC Traditional name: 3-(1-methylpiperidin-2-yl)-1-[4-(pyrimidin-2-yl)piperazin-1-yl]propan-1-one
• Synonyms: 2-{4-[3-(1-methyl-2-piperidinyl)propanoyl]-1-piperazinyl}pyrimidine

CALCULATED PROPERTIES

JChem

• H Acceptors: 5
• H Donor: 0
• LogD (pH = 5.5): -2.1198227
• LogD (pH = 7.4): -0.75324565
• Log P: 1.2378849
• Molar Refractivity: 92.1138 cm^3
• Polarizability: 34.898186 Å^3
• Polar Surface Area: 52.57 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: 1.73
• LOG S: -2.99
• Polar Surface Area: 52.57 Å^2
• Rotatable Bonds: 4