6-oxo-1-[3-(2-oxopyrrolidin-1-yl)propyl]-N-[4-(pyridin-2-yl)butyl]piperidine-3-carboxamide

• ChemBase ID: 781141
• Molecular Formular: C22H32N4O3
• Molecular Mass: 400.51448
• Monoisotopic Mass: 400.2474409
• SMILES: N1(C(=O)CCC(C(=O)NCCCCc2ncccc2)C1)CCCN1C(=O)CCC1
• Canonical SMILES: O=C(C1CCC(=O)N(C1)CCCN1CCCC1=O)NCCCCc1ccccn1
• InChI: InChI=1S/C22H32N4O3/c27-20-9-5-14-25(20)15-6-16-26-17-18(10-11-21(26)28)22(29)24-13-4-2-8-19-7-1-3-12-23-19/h1,3,7,12,18H,2,4-6,8-11,13-17H2,(H,24,29)
• InChIKey: QZKLQGQKDWRSRL-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 6-oxo-1-[3-(2-oxopyrrolidin-1-yl)propyl]-N-[4-(pyridin-2-yl)butyl]piperidine-3-carboxamide
• IUPAC Traditional name: 6-oxo-1-[3-(2-oxopyrrolidin-1-yl)propyl]-N-[4-(pyridin-2-yl)butyl]piperidine-3-carboxamide
• Synonyms: 6-oxo-1-[3-(2-oxo-1-pyrrolidinyl)propyl]-N-[4-(2-pyridinyl)butyl]-3-piperidinecarboxamide

CALCULATED PROPERTIES

JChem

• Acid pKa: 15.471383
• H Acceptors: 4
• H Donor: 1
• LogD (pH = 5.5): -0.35757577
• LogD (pH = 7.4): -0.031479273
• Log P: -0.024962392
• Molar Refractivity: 110.6003 cm^3
• Polarizability: 42.845745 Å^3
• Polar Surface Area: 82.61 Å^2
• Rotatable Bonds: 10
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 4
• H Donor: 1
• Log P: 0.34
• LOG S: -2.61
• Polar Surface Area: 82.61 Å^2
• Rotatable Bonds: 10