N-{3-[4-({2-[(1R,5S)-6,6-dimethylbicyclo[3.1.1]hept-2-en-2-yl]ethyl}amino)piperidin-1-yl]phenyl}cyclopropanecarboxamide

• ChemBase ID: 589784
• Molecular Formular: C26H37N3O
• Molecular Mass: 407.59148
• Monoisotopic Mass: 407.29366282
• SMILES: [C@H]12C([C@H](C1)CC=C2CCNC1CCN(c2cc(NC(=O)C3CC3)ccc2)CC1)(C)C
• Canonical SMILES: O=C(C1CC1)Nc1cccc(c1)N1CCC(CC1)NCCC1=CC[C@H]2C[C@@H]1C2(C)C
• InChI: InChI=1S/C26H37N3O/c1-26(2)20-9-8-18(24(26)16-20)10-13-27-21-11-14-29(15-12-21)23-5-3-4-22(17-23)28-25(30)19-6-7-19/h3-5,8,17,19-21,24,27H,6-7,9-16H2,1-2H3,(H,28,30)/t20-,24-/m0/s1
• InChIKey: INYBYFSFHSGCTE-RDPSFJRHSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: N-{3-[4-({2-[(1R,5S)-6,6-dimethylbicyclo[3.1.1]hept-2-en-2-yl]ethyl}amino)piperidin-1-yl]phenyl}cyclopropanecarboxamide
• IUPAC Traditional name: N-{3-[4-({2-[(1R,5S)-6,6-dimethylbicyclo[3.1.1]hept-2-en-2-yl]ethyl}amino)piperidin-1-yl]phenyl}cyclopropanecarboxamide
• Synonyms: N-{3-[4-({2-[(1R,5S)-6,6-dimethylbicyclo[3.1.1]hept-2-en-2-yl]ethyl}amino)-1-piperidinyl]phenyl}cyclopropanecarboxamide

CALCULATED PROPERTIES

JChem

• Acid pKa: 13.945361
• H Acceptors: 3
• H Donor: 2
• LogD (pH = 5.5): 0.833628
• LogD (pH = 7.4): 1.2131366
• Log P: 4.070683
• Molar Refractivity: 125.8959 cm^3
• Polarizability: 47.886696 Å^3
• Polar Surface Area: 44.37 Å^2
• Rotatable Bonds: 7
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 2
• H Donor: 2
• Log P: 4.52
• LOG S: -6.3
• Polar Surface Area: 44.37 Å^2
• Rotatable Bonds: 7