N,N-dimethyl-3-[4-(pyrimidin-2-yl)piperazine-1-carbonyl]piperidine-1-carboxamide

• ChemBase ID: 570957
• Molecular Formular: C17H26N6O2
• Molecular Mass: 346.42734
• Monoisotopic Mass: 346.2117241
• SMILES: C(=O)(N1CC(C(=O)N2CCN(c3ncccn3)CC2)CCC1)N(C)C
• Canonical SMILES: O=C(C1CCCN(C1)C(=O)N(C)C)N1CCN(CC1)c1ncccn1
• InChI: InChI=1S/C17H26N6O2/c1-20(2)17(25)23-8-3-5-14(13-23)15(24)21-9-11-22(12-10-21)16-18-6-4-7-19-16/h4,6-7,14H,3,5,8-13H2,1-2H3
• InChIKey: KEKMWOKHFBXNJU-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: N,N-dimethyl-3-[4-(pyrimidin-2-yl)piperazine-1-carbonyl]piperidine-1-carboxamide
• IUPAC Traditional name: N,N-dimethyl-3-[4-(pyrimidin-2-yl)piperazine-1-carbonyl]piperidine-1-carboxamide
• Synonyms: N,N-dimethyl-3-{[4-(2-pyrimidinyl)-1-piperazinyl]carbonyl}-1-piperidinecarboxamide

CALCULATED PROPERTIES

JChem

• H Acceptors: 5
• H Donor: 0
• LogD (pH = 5.5): -0.10830648
• LogD (pH = 7.4): -0.10621329
• Log P: -0.106186524
• Molar Refractivity: 95.7318 cm^3
• Polarizability: 35.761627 Å^3
• Polar Surface Area: 72.88 Å^2
• Rotatable Bonds: 2
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 4
• H Donor: 0
• Log P: 0.88
• LOG S: -2.48
• Polar Surface Area: 72.88 Å^2
• Rotatable Bonds: 2