1-cycloheptyl-6-oxo-N-(quinolin-6-ylmethyl)piperidine-3-carboxamide

• ChemBase ID: 440647
• Molecular Formular: C23H29N3O2
• Molecular Mass: 379.49526
• Monoisotopic Mass: 379.22597718
• SMILES: N1(CC(C(=O)NCc2cc3c(nccc3)cc2)CCC1=O)C1CCCCCC1
• Canonical SMILES: O=C(C1CCC(=O)N(C1)C1CCCCCC1)NCc1ccc2c(c1)cccn2
• InChI: InChI=1S/C23H29N3O2/c27-22-12-10-19(16-26(22)20-7-3-1-2-4-8-20)23(28)25-15-17-9-11-21-18(14-17)6-5-13-24-21/h5-6,9,11,13-14,19-20H,1-4,7-8,10,12,15-16H2,(H,25,28)
• InChIKey: QWCBYSXUSVOQGH-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 1-cycloheptyl-6-oxo-N-(quinolin-6-ylmethyl)piperidine-3-carboxamide
• IUPAC Traditional name: 1-cycloheptyl-6-oxo-N-(quinolin-6-ylmethyl)piperidine-3-carboxamide
• Synonyms: 1-cycloheptyl-6-oxo-N-(6-quinolinylmethyl)-3-piperidinecarboxamide

CALCULATED PROPERTIES

JChem

• Acid pKa: 15.631933
• H Acceptors: 3
• H Donor: 1
• LogD (pH = 5.5): 2.973645
• LogD (pH = 7.4): 3.0095088
• Log P: 3.0099878
• Molar Refractivity: 108.7095 cm^3
• Polarizability: 43.690216 Å^3
• Polar Surface Area: 62.3 Å^2
• Rotatable Bonds: 4
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 3
• H Donor: 1
• Log P: 3.35
• LOG S: -4.75
• Polar Surface Area: 62.3 Å^2
• Rotatable Bonds: 4