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

• ChemBase ID: 855046
• Molecular Formular: C29H38N4O
• Molecular Mass: 458.63822
• Monoisotopic Mass: 458.30456186
• SMILES: [C@H]12C([C@H](C1)CC=C2CCNC1CCN(c2ccc(C(=O)NCc3cnccc3)cc2)CC1)(C)C
• Canonical SMILES: O=C(c1ccc(cc1)N1CCC(CC1)NCCC1=CC[C@H]2C[C@@H]1C2(C)C)NCc1cccnc1
• InChI: InChI=1S/C29H38N4O/c1-29(2)24-8-5-22(27(29)18-24)11-15-31-25-12-16-33(17-13-25)26-9-6-23(7-10-26)28(34)32-20-21-4-3-14-30-19-21/h3-7,9-10,14,19,24-25,27,31H,8,11-13,15-18,20H2,1-2H3,(H,32,34)/t24-,27-/m0/s1
• InChIKey: LGPVMEVEMQLJTM-IGKIAQTJSA-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-(pyridin-3-ylmethyl)benzamide
• 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-(pyridin-3-ylmethyl)benzamide
• Synonyms: 4-[4-({2-[(1R,5S)-6,6-dimethylbicyclo[3.1.1]hept-2-en-2-yl]ethyl}amino)-1-piperidinyl]-N-(3-pyridinylmethyl)benzamide

CALCULATED PROPERTIES

JChem

• Acid pKa: 15.607463
• H Acceptors: 4
• H Donor: 2
• LogD (pH = 5.5): 0.3270154
• LogD (pH = 7.4): 0.77575964
• Log P: 3.6342936
• Molar Refractivity: 140.0645 cm^3
• Polarizability: 53.418392 Å^3
• Polar Surface Area: 57.26 Å^2
• Rotatable Bonds: 8
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 3
• H Donor: 2
• Log P: 4.53
• LOG S: -6.83
• Polar Surface Area: 57.26 Å^2
• Rotatable Bonds: 8