1-[1-(3-methylbutanoyl)piperidin-4-yl]-N-(pyridin-3-ylmethyl)piperidine-3-carboxamide

• ChemBase ID: 324635
• Molecular Formular: C22H34N4O2
• Molecular Mass: 386.53096
• Monoisotopic Mass: 386.26817635
• SMILES: N1(CC(C(=O)NCc2cnccc2)CCC1)C1CCN(C(=O)CC(C)C)CC1
• Canonical SMILES: CC(CC(=O)N1CCC(CC1)N1CCCC(C1)C(=O)NCc1cccnc1)C
• InChI: InChI=1S/C22H34N4O2/c1-17(2)13-21(27)25-11-7-20(8-12-25)26-10-4-6-19(16-26)22(28)24-15-18-5-3-9-23-14-18/h3,5,9,14,17,19-20H,4,6-8,10-13,15-16H2,1-2H3,(H,24,28)
• InChIKey: NLSGOECQQMATGP-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 1-[1-(3-methylbutanoyl)piperidin-4-yl]-N-(pyridin-3-ylmethyl)piperidine-3-carboxamide
• IUPAC Traditional name: 1-[1-(3-methylbutanoyl)piperidin-4-yl]-N-(pyridin-3-ylmethyl)piperidine-3-carboxamide
• Synonyms: 1'-(3-methylbutanoyl)-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): -2.4217014
• LogD (pH = 7.4): -1.0721318
• Log P: 1.0285457
• Molar Refractivity: 110.8894 cm^3
• Polarizability: 43.21833 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: 1.3
• LOG S: -1.83
• Polar Surface Area: 65.54 Å^2
• Rotatable Bonds: 6