N3-{2-[4-(pyrimidin-2-yl)piperazin-1-yl]ethyl}piperidine-1,3-dicarboxamide

• ChemBase ID: 641606
• Molecular Formular: C17H27N7O2
• Molecular Mass: 361.44198
• Monoisotopic Mass: 361.22262314
• SMILES: N1(C(=O)N)CC(C(=O)NCCN2CCN(c3ncccn3)CC2)CCC1
• Canonical SMILES: O=C(C1CCCN(C1)C(=O)N)NCCN1CCN(CC1)c1ncccn1
• InChI: InChI=1S/C17H27N7O2/c18-16(26)24-7-1-3-14(13-24)15(25)19-6-8-22-9-11-23(12-10-22)17-20-4-2-5-21-17/h2,4-5,14H,1,3,6-13H2,(H2,18,26)(H,19,25)
• InChIKey: MTKABAGGWOHVIO-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: N3-{2-[4-(pyrimidin-2-yl)piperazin-1-yl]ethyl}piperidine-1,3-dicarboxamide
• IUPAC Traditional name: N3-{2-[4-(pyrimidin-2-yl)piperazin-1-yl]ethyl}piperidine-1,3-dicarboxamide
• Synonyms: N~3~-{2-[4-(2-pyrimidinyl)-1-piperazinyl]ethyl}-1,3-piperidinedicarboxamide

CALCULATED PROPERTIES

JChem

• Acid pKa: 15.160231
• H Acceptors: 6
• H Donor: 2
• LogD (pH = 5.5): -1.7615919
• LogD (pH = 7.4): -0.805637
• Log P: -0.7585702
• Molar Refractivity: 99.0608 cm^3
• Polarizability: 37.291115 Å^3
• Polar Surface Area: 107.69 Å^2
• Rotatable Bonds: 5
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 5
• H Donor: 2
• Log P: -1.43
• LOG S: -1.92
• Polar Surface Area: 107.69 Å^2
• Rotatable Bonds: 5