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

• ChemBase ID: 854336
• Molecular Formular: C23H36N4O2
• Molecular Mass: 400.55754
• Monoisotopic Mass: 400.28382641
• SMILES: N1(CC(C(=O)NCc2ncccc2)CCC1)C1CCN(C(=O)CC(C)(C)C)CC1
• Canonical SMILES: O=C(C1CCCN(C1)C1CCN(CC1)C(=O)CC(C)(C)C)NCc1ccccn1
• InChI: InChI=1S/C23H36N4O2/c1-23(2,3)15-21(28)26-13-9-20(10-14-26)27-12-6-7-18(17-27)22(29)25-16-19-8-4-5-11-24-19/h4-5,8,11,18,20H,6-7,9-10,12-17H2,1-3H3,(H,25,29)
• InChIKey: PUQQFYWBGFFQJG-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

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

CALCULATED PROPERTIES

JChem

• Acid pKa: 14.184983
• H Acceptors: 4
• H Donor: 1
• LogD (pH = 5.5): -1.982655
• LogD (pH = 7.4): -0.6679382
• Log P: 1.4100648
• Molar Refractivity: 114.8423 cm^3
• Polarizability: 45.060665 Å^3
• Polar Surface Area: 65.54 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: 1.65
• LOG S: -2.23
• Polar Surface Area: 65.54 Å^2
• Rotatable Bonds: 6