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

• ChemBase ID: 598798
• Molecular Formular: C22H36N4O
• Molecular Mass: 372.54744
• Monoisotopic Mass: 372.28891179
• SMILES: N1(CC(C(=O)NCc2cnccc2)CCC1)C1CCN(CC(C)(C)C)CC1
• Canonical SMILES: O=C(C1CCCN(C1)C1CCN(CC1)CC(C)(C)C)NCc1cccnc1
• InChI: InChI=1S/C22H36N4O/c1-22(2,3)17-25-12-8-20(9-13-25)26-11-5-7-19(16-26)21(27)24-15-18-6-4-10-23-14-18/h4,6,10,14,19-20H,5,7-9,11-13,15-17H2,1-3H3,(H,24,27)
• InChIKey: FTYIRHBFMPVUNC-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

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

CALCULATED PROPERTIES

JChem

• Acid pKa: 15.4812765
• H Acceptors: 4
• H Donor: 1
• LogD (pH = 5.5): -3.7562044
• LogD (pH = 7.4): -1.2937243
• Log P: 1.9918319
• Molar Refractivity: 110.984 cm^3
• Polarizability: 43.54743 Å^3
• Polar Surface Area: 48.47 Å^2
• Rotatable Bonds: 6
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 4
• H Donor: 1
• Log P: 2.36
• LOG S: -3.22
• Polar Surface Area: 48.47 Å^2
• Rotatable Bonds: 6