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

• ChemBase ID: 603278
• Molecular Formular: C23H36N4O2
• Molecular Mass: 400.55754
• Monoisotopic Mass: 400.28382641
• SMILES: C(=O)(N1CCC(N2CC(C(=O)NCc3cnccc3)CCC2)CC1)C(CC)(C)C
• Canonical SMILES: CCC(C(=O)N1CCC(CC1)N1CCCC(C1)C(=O)NCc1cccnc1)(C)C
• InChI: InChI=1S/C23H36N4O2/c1-4-23(2,3)22(29)26-13-9-20(10-14-26)27-12-6-8-19(17-27)21(28)25-16-18-7-5-11-24-15-18/h5,7,11,15,19-20H,4,6,8-10,12-14,16-17H2,1-3H3,(H,25,28)
• InChIKey: HWSHOINYJHRGEQ-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

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

CALCULATED PROPERTIES

JChem

• Acid pKa: 15.303408
• H Acceptors: 4
• H Donor: 1
• LogD (pH = 5.5): -1.609721
• LogD (pH = 7.4): -0.2601501
• Log P: 1.8405273
• Molar Refractivity: 115.4163 cm^3
• Polarizability: 45.05982 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