3-{methyl[2-(pyridin-2-yl)ethyl]amino}-N-(4-phenoxyphenyl)piperidine-1-carboxamide

• ChemBase ID: 470169
• Molecular Formular: C26H30N4O2
• Molecular Mass: 430.542
• Monoisotopic Mass: 430.23687622
• SMILES: C(=O)(N1CC(N(CCc2ncccc2)C)CCC1)Nc1ccc(Oc2ccccc2)cc1
• Canonical SMILES: CN(C1CCCN(C1)C(=O)Nc1ccc(cc1)Oc1ccccc1)CCc1ccccn1
• InChI: InChI=1S/C26H30N4O2/c1-29(19-16-21-8-5-6-17-27-21)23-9-7-18-30(20-23)26(31)28-22-12-14-25(15-13-22)32-24-10-3-2-4-11-24/h2-6,8,10-15,17,23H,7,9,16,18-20H2,1H3,(H,28,31)
• InChIKey: VLBCAFCHXKFYMU-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 3-{methyl[2-(pyridin-2-yl)ethyl]amino}-N-(4-phenoxyphenyl)piperidine-1-carboxamide
• IUPAC Traditional name: 3-{methyl[2-(pyridin-2-yl)ethyl]amino}-N-(4-phenoxyphenyl)piperidine-1-carboxamide
• Synonyms: 3-{methyl[2-(2-pyridinyl)ethyl]amino}-N-(4-phenoxyphenyl)-1-piperidinecarboxamide

CALCULATED PROPERTIES

JChem

• Acid pKa: 13.879867
• H Acceptors: 3
• H Donor: 1
• LogD (pH = 5.5): 1.2339263
• LogD (pH = 7.4): 2.987849
• Log P: 4.1345444
• Molar Refractivity: 127.4951 cm^3
• Polarizability: 48.98751 Å^3
• Polar Surface Area: 57.7 Å^2
• Rotatable Bonds: 7
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 4
• H Donor: 1
• Log P: 4.42
• LOG S: -5.49
• Polar Surface Area: 57.7 Å^2
• Rotatable Bonds: 7