1-cycloheptyl-N-(6-phenoxypyridin-3-yl)piperidine-4-carboxamide

• ChemBase ID: 692201
• Molecular Formular: C24H31N3O2
• Molecular Mass: 393.52184
• Monoisotopic Mass: 393.24162725
• SMILES: C(=O)(Nc1cnc(Oc2ccccc2)cc1)C1CCN(CC1)C1CCCCCC1
• Canonical SMILES: O=C(C1CCN(CC1)C1CCCCCC1)Nc1ccc(nc1)Oc1ccccc1
• InChI: InChI=1S/C24H31N3O2/c28-24(19-14-16-27(17-15-19)21-8-4-1-2-5-9-21)26-20-12-13-23(25-18-20)29-22-10-6-3-7-11-22/h3,6-7,10-13,18-19,21H,1-2,4-5,8-9,14-17H2,(H,26,28)
• InChIKey: XYWSSUNECQHCCC-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 1-cycloheptyl-N-(6-phenoxypyridin-3-yl)piperidine-4-carboxamide
• IUPAC Traditional name: 1-cycloheptyl-N-(6-phenoxypyridin-3-yl)piperidine-4-carboxamide
• Synonyms: 1-cycloheptyl-N-(6-phenoxy-3-pyridinyl)-4-piperidinecarboxamide

CALCULATED PROPERTIES

JChem

• Acid pKa: 12.891436
• H Acceptors: 3
• H Donor: 1
• LogD (pH = 5.5): 1.3394746
• LogD (pH = 7.4): 2.0328274
• Log P: 4.8184934
• Molar Refractivity: 116.6599 cm^3
• Polarizability: 44.973995 Å^3
• Polar Surface Area: 54.46 Å^2
• Rotatable Bonds: 5
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 4
• H Donor: 1
• Log P: 4.98
• LOG S: -5.25
• Polar Surface Area: 54.46 Å^2
• Rotatable Bonds: 5