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

• ChemBase ID: 617114
• Molecular Formular: C25H37N3O
• Molecular Mass: 395.58078
• Monoisotopic Mass: 395.29366282
• SMILES: [C@H]12C([C@H](C1)CC=C2CCNC1CCN(c2ccc(C(=O)N(C)C)cc2)CC1)(C)C
• Canonical SMILES: CN(C(=O)c1ccc(cc1)N1CCC(CC1)NCCC1=CC[C@H]2C[C@@H]1C2(C)C)C
• InChI: InChI=1S/C25H37N3O/c1-25(2)20-8-5-18(23(25)17-20)11-14-26-21-12-15-28(16-13-21)22-9-6-19(7-10-22)24(29)27(3)4/h5-7,9-10,20-21,23,26H,8,11-17H2,1-4H3/t20-,23-/m0/s1
• InChIKey: INPIKLRPBYSNCD-REWPJTCUSA-N

NAMES AND DATABASE IDS

Names

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

CALCULATED PROPERTIES

JChem

• H Acceptors: 3
• H Donor: 1
• LogD (pH = 5.5): 0.116430834
• LogD (pH = 7.4): 0.4936486
• Log P: 3.3511689
• Molar Refractivity: 122.5055 cm^3
• Polarizability: 46.564774 Å^3
• Polar Surface Area: 35.58 Å^2
• Rotatable Bonds: 6
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 2
• H Donor: 1
• Log P: 3.92
• LOG S: -5.68
• Polar Surface Area: 35.58 Å^2
• Rotatable Bonds: 6