N-cyclopropyl-1-(1-{[2-(propan-2-yl)pyrimidin-4-yl]methyl}piperidin-4-yl)piperidine-3-carboxamide

• ChemBase ID: 616628
• Molecular Formular: C22H35N5O
• Molecular Mass: 385.5462
• Monoisotopic Mass: 385.28416077
• SMILES: C(=O)(C1CN(C2CCN(Cc3nc(ncc3)C(C)C)CC2)CCC1)NC1CC1
• Canonical SMILES: O=C(C1CCCN(C1)C1CCN(CC1)Cc1ccnc(n1)C(C)C)NC1CC1
• InChI: InChI=1S/C22H35N5O/c1-16(2)21-23-10-7-19(24-21)15-26-12-8-20(9-13-26)27-11-3-4-17(14-27)22(28)25-18-5-6-18/h7,10,16-18,20H,3-6,8-9,11-15H2,1-2H3,(H,25,28)
• InChIKey: MWKVJAPVIAJPQR-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: N-cyclopropyl-1-(1-{[2-(propan-2-yl)pyrimidin-4-yl]methyl}piperidin-4-yl)piperidine-3-carboxamide
• IUPAC Traditional name: N-cyclopropyl-1-{1-[(2-isopropylpyrimidin-4-yl)methyl]piperidin-4-yl}piperidine-3-carboxamide
• Synonyms: N-cyclopropyl-1'-[(2-isopropylpyrimidin-4-yl)methyl]-1,4'-bipiperidine-3-carboxamide

CALCULATED PROPERTIES

JChem

• Acid pKa: 15.799673
• H Acceptors: 5
• H Donor: 1
• LogD (pH = 5.5): -1.8980123
• LogD (pH = 7.4): -0.6074476
• Log P: 1.9490076
• Molar Refractivity: 112.1777 cm^3
• Polarizability: 43.682404 Å^3
• Polar Surface Area: 61.36 Å^2
• Rotatable Bonds: 6
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 5
• H Donor: 1
• Log P: 0.59
• LOG S: -2.52
• Polar Surface Area: 61.36 Å^2
• Rotatable Bonds: 6