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

• ChemBase ID: 749367
• Molecular Formular: C21H33N5O2
• Molecular Mass: 387.51902
• Monoisotopic Mass: 387.26342532
• SMILES: C(=O)(N1CCC(N2CC(C(=O)NCc3cnccc3)CCC2)CC1)C(N)(C)C
• Canonical SMILES: O=C(C1CCCN(C1)C1CCN(CC1)C(=O)C(N)(C)C)NCc1cccnc1
• InChI: InChI=1S/C21H33N5O2/c1-21(2,22)20(28)25-11-7-18(8-12-25)26-10-4-6-17(15-26)19(27)24-14-16-5-3-9-23-13-16/h3,5,9,13,17-18H,4,6-8,10-12,14-15,22H2,1-2H3,(H,24,27)
• InChIKey: RFJPXNCRIVHCCX-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

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

CALCULATED PROPERTIES

JChem

• Acid pKa: 15.303408
• H Acceptors: 5
• H Donor: 2
• LogD (pH = 5.5): -6.5569715
• LogD (pH = 7.4): -3.6799502
• Log P: -0.32617754
• Molar Refractivity: 109.6798 cm^3
• Polarizability: 42.904972 Å^3
• Polar Surface Area: 91.56 Å^2
• Rotatable Bonds: 5
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 5
• H Donor: 2
• Log P: -0.15
• LOG S: -1.91
• Polar Surface Area: 91.56 Å^2
• Rotatable Bonds: 5