2-methoxy-1-{4-[4-(pyrimidin-2-yl)piperazine-1-carbonyl]piperidin-1-yl}ethan-1-one

• ChemBase ID: 545596
• Molecular Formular: C17H25N5O3
• Molecular Mass: 347.4121
• Monoisotopic Mass: 347.19573969
• SMILES: c1(N2CCN(C(=O)C3CCN(C(=O)COC)CC3)CC2)ncccn1
• Canonical SMILES: COCC(=O)N1CCC(CC1)C(=O)N1CCN(CC1)c1ncccn1
• InChI: InChI=1S/C17H25N5O3/c1-25-13-15(23)20-7-3-14(4-8-20)16(24)21-9-11-22(12-10-21)17-18-5-2-6-19-17/h2,5-6,14H,3-4,7-13H2,1H3
• InChIKey: UEFNXPKOAUSDIG-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 2-methoxy-1-{4-[4-(pyrimidin-2-yl)piperazine-1-carbonyl]piperidin-1-yl}ethan-1-one
• IUPAC Traditional name: 2-methoxy-1-{4-[4-(pyrimidin-2-yl)piperazine-1-carbonyl]piperidin-1-yl}ethanone
• Synonyms: 2-(4-{[1-(methoxyacetyl)-4-piperidinyl]carbonyl}-1-piperazinyl)pyrimidine

CALCULATED PROPERTIES

JChem

• Acid pKa: 19.836779
• H Acceptors: 6
• H Donor: 0
• LogD (pH = 5.5): -0.552142
• LogD (pH = 7.4): -0.5500489
• Log P: -0.5500221
• Molar Refractivity: 93.8691 cm^3
• Polarizability: 35.334946 Å^3
• Polar Surface Area: 78.87 Å^2
• Rotatable Bonds: 4
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 5
• H Donor: 0
• Log P: 0.21
• LOG S: -3.22
• Polar Surface Area: 78.87 Å^2
• Rotatable Bonds: 4