1-[(1R,2R,4R)-bicyclo[2.2.1]hept-5-ene-2-carbonyl]-N-[4-(3-methylphenyl)phenyl]piperidine-4-carboxamide

• ChemBase ID: 336106
• Molecular Formular: C27H30N2O2
• Molecular Mass: 414.5393
• Monoisotopic Mass: 414.23072821
• SMILES: C(=O)([C@H]1[C@H]2C=C[C@@H](C1)C2)N1CCC(C(=O)Nc2ccc(c3cc(ccc3)C)cc2)CC1
• Canonical SMILES: O=C(C1CCN(CC1)C(=O)[C@@H]1C[C@H]2C[C@@H]1C=C2)Nc1ccc(cc1)c1cccc(c1)C
• InChI: InChI=1S/C27H30N2O2/c1-18-3-2-4-22(15-18)20-7-9-24(10-8-20)28-26(30)21-11-13-29(14-12-21)27(31)25-17-19-5-6-23(25)16-19/h2-10,15,19,21,23,25H,11-14,16-17H2,1H3,(H,28,30)/t19-,23+,25-/m1/s1
• InChIKey: VETSQAYEQIBFGD-HFRGRHLUSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 1-[(1R,2R,4R)-bicyclo[2.2.1]hept-5-ene-2-carbonyl]-N-[4-(3-methylphenyl)phenyl]piperidine-4-carboxamide
• IUPAC Traditional name: 1-[(1R,2R,4R)-bicyclo[2.2.1]hept-5-ene-2-carbonyl]-N-[4-(3-methylphenyl)phenyl]piperidine-4-carboxamide
• Synonyms: 1-[(1R*,2R*,4R*)-bicyclo[2.2.1]hept-5-en-2-ylcarbonyl]-N-(3'-methyl-4-biphenylyl)-4-piperidinecarboxamide

CALCULATED PROPERTIES

JChem

• Acid pKa: 13.993863
• H Acceptors: 2
• H Donor: 1
• LogD (pH = 5.5): 4.5024447
• LogD (pH = 7.4): 4.502447
• Log P: 4.502447
• Molar Refractivity: 126.1087 cm^3
• Polarizability: 48.837143 Å^3
• Polar Surface Area: 49.41 Å^2
• Rotatable Bonds: 4
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 2
• H Donor: 1
• Log P: 3.51
• LOG S: -6.76
• Polar Surface Area: 49.41 Å^2
• Rotatable Bonds: 4