N-(pyridin-3-ylmethyl)-1-[1-(pyrimidin-2-yl)piperidin-4-yl]piperidine-3-carboxamide

• ChemBase ID: 526085
• Molecular Formular: C21H28N6O
• Molecular Mass: 380.48662
• Monoisotopic Mass: 380.23245955
• SMILES: c1(N2CCC(N3CC(C(=O)NCc4cnccc4)CCC3)CC2)ncccn1
• Canonical SMILES: O=C(C1CCCN(C1)C1CCN(CC1)c1ncccn1)NCc1cccnc1
• InChI: InChI=1S/C21H28N6O/c28-20(25-15-17-4-1-8-22-14-17)18-5-2-11-27(16-18)19-6-12-26(13-7-19)21-23-9-3-10-24-21/h1,3-4,8-10,14,18-19H,2,5-7,11-13,15-16H2,(H,25,28)
• InChIKey: IOJXPAOCFDAVRN-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: N-(pyridin-3-ylmethyl)-1-[1-(pyrimidin-2-yl)piperidin-4-yl]piperidine-3-carboxamide
• IUPAC Traditional name: N-(pyridin-3-ylmethyl)-1-[1-(pyrimidin-2-yl)piperidin-4-yl]piperidine-3-carboxamide
• Synonyms: N-(pyridin-3-ylmethyl)-1'-pyrimidin-2-yl-1,4'-bipiperidine-3-carboxamide

CALCULATED PROPERTIES

JChem

• Acid pKa: 15.164937
• H Acceptors: 6
• H Donor: 1
• LogD (pH = 5.5): -2.4133039
• LogD (pH = 7.4): -1.0000175
• Log P: 1.0159237
• Molar Refractivity: 109.9505 cm^3
• Polarizability: 41.747684 Å^3
• Polar Surface Area: 74.25 Å^2
• Rotatable Bonds: 5
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 5
• H Donor: 1
• Log P: 1.23
• LOG S: -1.72
• Polar Surface Area: 74.25 Å^2
• Rotatable Bonds: 5