1-[4-(4,6-dimethylpyrimidin-2-yl)piperazin-1-yl]-3-(1-methylpiperidin-2-yl)propan-1-one

• ChemBase ID: 566670
• Molecular Formular: C19H31N5O
• Molecular Mass: 345.48234
• Monoisotopic Mass: 345.25286064
• SMILES: c1(N2CCN(C(=O)CCC3N(C)CCCC3)CC2)nc(cc(n1)C)C
• Canonical SMILES: CN1CCCCC1CCC(=O)N1CCN(CC1)c1nc(C)cc(n1)C
• InChI: InChI=1S/C19H31N5O/c1-15-14-16(2)21-19(20-15)24-12-10-23(11-13-24)18(25)8-7-17-6-4-5-9-22(17)3/h14,17H,4-13H2,1-3H3
• InChIKey: RYHMNISDBCCIGJ-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 1-[4-(4,6-dimethylpyrimidin-2-yl)piperazin-1-yl]-3-(1-methylpiperidin-2-yl)propan-1-one
• IUPAC Traditional name: 1-[4-(4,6-dimethylpyrimidin-2-yl)piperazin-1-yl]-3-(1-methylpiperidin-2-yl)propan-1-one
• Synonyms: 4,6-dimethyl-2-{4-[3-(1-methyl-2-piperidinyl)propanoyl]-1-piperazinyl}pyrimidine

CALCULATED PROPERTIES

JChem

• H Acceptors: 5
• H Donor: 0
• LogD (pH = 5.5): -1.9664372
• LogD (pH = 7.4): -0.49208093
• Log P: 1.5006253
• Molar Refractivity: 101.2968 cm^3
• Polarizability: 38.42365 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: 2.65
• LOG S: -3.98
• Polar Surface Area: 52.57 Å^2
• Rotatable Bonds: 4