1-cycloheptyl-6-oxo-N-[2-(2-oxopyrrolidin-1-yl)ethyl]piperidine-3-carboxamide

• ChemBase ID: 442715
• Molecular Formular: C19H31N3O3
• Molecular Mass: 349.46774
• Monoisotopic Mass: 349.23654187
• SMILES: N1(CC(C(=O)NCCN2C(=O)CCC2)CCC1=O)C1CCCCCC1
• Canonical SMILES: O=C(C1CCC(=O)N(C1)C1CCCCCC1)NCCN1CCCC1=O
• InChI: InChI=1S/C19H31N3O3/c23-17-8-5-12-21(17)13-11-20-19(25)15-9-10-18(24)22(14-15)16-6-3-1-2-4-7-16/h15-16H,1-14H2,(H,20,25)
• InChIKey: NYYRXABQHHLWKQ-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 1-cycloheptyl-6-oxo-N-[2-(2-oxopyrrolidin-1-yl)ethyl]piperidine-3-carboxamide
• IUPAC Traditional name: 1-cycloheptyl-6-oxo-N-[2-(2-oxopyrrolidin-1-yl)ethyl]piperidine-3-carboxamide
• Synonyms: 1-cycloheptyl-6-oxo-N-[2-(2-oxo-1-pyrrolidinyl)ethyl]-3-piperidinecarboxamide

CALCULATED PROPERTIES

JChem

• H Donor: 1
• LogD (pH = 5.5): 0.6004015
• LogD (pH = 7.4): 0.6004019
• Log P: 0.6004019
• Molar Refractivity: 95.3612 cm^3
• Polarizability: 37.189915 Å^3
• Polar Surface Area: 69.72 Å^2
• Rotatable Bonds: 5
• Lipinski's Rule of Five: true
• Acid pKa: 15.783543
• H Acceptors: 3

供应商提供(Chembridge)

• H Donor: 1
• Log P: 1.73
• LOG S: -2.16
• Polar Surface Area: 69.72 Å^2
• Rotatable Bonds: 5
• H Acceptors: 3