N-cyclopentyl-1-{1-[(6-methylpyridin-2-yl)methyl]piperidin-4-yl}piperidine-4-carboxamide

• ChemBase ID: 455664
• Molecular Formular: C23H36N4O
• Molecular Mass: 384.55814
• Monoisotopic Mass: 384.28891179
• SMILES: C(=O)(NC1CCCC1)C1CCN(C2CCN(Cc3nc(ccc3)C)CC2)CC1
• Canonical SMILES: O=C(C1CCN(CC1)C1CCN(CC1)Cc1cccc(n1)C)NC1CCCC1
• InChI: InChI=1S/C23H36N4O/c1-18-5-4-8-21(24-18)17-26-13-11-22(12-14-26)27-15-9-19(10-16-27)23(28)25-20-6-2-3-7-20/h4-5,8,19-20,22H,2-3,6-7,9-17H2,1H3,(H,25,28)
• InChIKey: YMZASKZTWQETNW-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: N-cyclopentyl-1-{1-[(6-methylpyridin-2-yl)methyl]piperidin-4-yl}piperidine-4-carboxamide
• IUPAC Traditional name: N-cyclopentyl-1-{1-[(6-methylpyridin-2-yl)methyl]piperidin-4-yl}piperidine-4-carboxamide
• Synonyms: N-cyclopentyl-1'-[(6-methyl-2-pyridinyl)methyl]-1,4'-bipiperidine-4-carboxamide

CALCULATED PROPERTIES

JChem

• Acid pKa: 15.926939
• H Acceptors: 4
• H Donor: 1
• LogD (pH = 5.5): -2.2344666
• LogD (pH = 7.4): -0.6219344
• Log P: 1.7811643
• Molar Refractivity: 113.4782 cm^3
• Polarizability: 44.581512 Å^3
• Polar Surface Area: 48.47 Å^2
• Rotatable Bonds: 5
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 4
• H Donor: 1
• Log P: 1.21
• LOG S: -3.36
• Polar Surface Area: 48.47 Å^2
• Rotatable Bonds: 5