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

• ChemBase ID: 610758
• Molecular Formular: C22H34N4O2
• Molecular Mass: 386.53096
• Monoisotopic Mass: 386.26817635
• SMILES: N1(CC(C(=O)NCc2ncccc2)CCC1)C1CCN(C(=O)CC(C)C)CC1
• Canonical SMILES: CC(CC(=O)N1CCC(CC1)N1CCCC(C1)C(=O)NCc1ccccn1)C
• InChI: InChI=1S/C22H34N4O2/c1-17(2)14-21(27)25-12-8-20(9-13-25)26-11-5-6-18(16-26)22(28)24-15-19-7-3-4-10-23-19/h3-4,7,10,17-18,20H,5-6,8-9,11-16H2,1-2H3,(H,24,28)
• InChIKey: SVTPPLNEAYZFAP-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 1-[1-(3-methylbutanoyl)piperidin-4-yl]-N-(pyridin-2-ylmethyl)piperidine-3-carboxamide
• IUPAC Traditional name: 1-[1-(3-methylbutanoyl)piperidin-4-yl]-N-(pyridin-2-ylmethyl)piperidine-3-carboxamide
• Synonyms: 1'-(3-methylbutanoyl)-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): -2.282702
• LogD (pH = 7.4): -0.9679853
• Log P: 1.1100177
• Molar Refractivity: 110.3672 cm^3
• Polarizability: 43.219173 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