1-(1-methylpiperidin-4-yl)-N-(pyrimidin-4-ylmethyl)piperidine-3-carboxamide

• ChemBase ID: 775167
• Molecular Formular: C17H27N5O
• Molecular Mass: 317.42918
• Monoisotopic Mass: 317.22156051
• SMILES: N1(CC(C(=O)NCc2ncncc2)CCC1)C1CCN(CC1)C
• Canonical SMILES: CN1CCC(CC1)N1CCCC(C1)C(=O)NCc1ccncn1
• InChI: InChI=1S/C17H27N5O/c1-21-9-5-16(6-10-21)22-8-2-3-14(12-22)17(23)19-11-15-4-7-18-13-20-15/h4,7,13-14,16H,2-3,5-6,8-12H2,1H3,(H,19,23)
• InChIKey: OELBOLTZLXGFLP-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 1-(1-methylpiperidin-4-yl)-N-(pyrimidin-4-ylmethyl)piperidine-3-carboxamide
• IUPAC Traditional name: 1-(1-methylpiperidin-4-yl)-N-(pyrimidin-4-ylmethyl)piperidine-3-carboxamide
• Synonyms: 1'-methyl-N-(pyrimidin-4-ylmethyl)-1,4'-bipiperidine-3-carboxamide

CALCULATED PROPERTIES

JChem

• Acid pKa: 14.193309
• H Acceptors: 5
• H Donor: 1
• LogD (pH = 5.5): -5.3759027
• LogD (pH = 7.4): -3.1648934
• Log P: -0.2548382
• Molar Refractivity: 91.1407 cm^3
• Polarizability: 35.280064 Å^3
• Polar Surface Area: 61.36 Å^2
• Rotatable Bonds: 4
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 5
• H Donor: 1
• Log P: -0.57
• LOG S: -2.34
• Polar Surface Area: 61.36 Å^2
• Rotatable Bonds: 4