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

• ChemBase ID: 384937
• Molecular Formular: C28H36N4O
• Molecular Mass: 444.61164
• Monoisotopic Mass: 444.28891179
• SMILES: [C@H]12C([C@H](C1)CC=C2CCNC1CCN(c2cc(NC(=O)c3cnccc3)ccc2)CC1)(C)C
• Canonical SMILES: O=C(c1cccnc1)Nc1cccc(c1)N1CCC(CC1)NCCC1=CC[C@H]2C[C@@H]1C2(C)C
• InChI: InChI=1S/C28H36N4O/c1-28(2)22-9-8-20(26(28)17-22)10-14-30-23-11-15-32(16-12-23)25-7-3-6-24(18-25)31-27(33)21-5-4-13-29-19-21/h3-8,13,18-19,22-23,26,30H,9-12,14-17H2,1-2H3,(H,31,33)/t22-,26-/m0/s1
• InChIKey: JCDWNHYCDZRUOH-NVQXNPDNSA-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}pyridine-3-carboxamide
• 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}pyridine-3-carboxamide
• Synonyms: N-{3-[4-({2-[(1R,5S)-6,6-dimethylbicyclo[3.1.1]hept-2-en-2-yl]ethyl}amino)-1-piperidinyl]phenyl}nicotinamide

CALCULATED PROPERTIES

JChem

• Acid pKa: 13.6936035
• H Acceptors: 4
• H Donor: 2
• LogD (pH = 5.5): 0.6864706
• LogD (pH = 7.4): 1.0697958
• Log P: 3.927389
• Molar Refractivity: 137.0103 cm^3
• Polarizability: 51.76585 Å^3
• Polar Surface Area: 57.26 Å^2
• Rotatable Bonds: 7
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 3
• H Donor: 2
• Log P: 4.9
• LOG S: -6.35
• Polar Surface Area: 57.26 Å^2
• Rotatable Bonds: 7