1-{[(1R,5S)-6,6-dimethylbicyclo[3.1.1]hept-2-en-2-yl]methyl}-4-[4-(piperidine-1-carbonyl)-1H-1,2,3-triazol-1-yl]piperidine

• ChemBase ID: 726032
• Molecular Formular: C23H35N5O
• Molecular Mass: 397.5569
• Monoisotopic Mass: 397.28416077
• SMILES: c1(nnn(c1)C1CCN(CC2=CC[C@@H]3C([C@H]2C3)(C)C)CC1)C(=O)N1CCCCC1
• Canonical SMILES: O=C(c1nnn(c1)C1CCN(CC1)CC1=CC[C@H]2C[C@@H]1C2(C)C)N1CCCCC1
• InChI: InChI=1S/C23H35N5O/c1-23(2)18-7-6-17(20(23)14-18)15-26-12-8-19(9-13-26)28-16-21(24-25-28)22(29)27-10-4-3-5-11-27/h6,16,18-20H,3-5,7-15H2,1-2H3/t18-,20-/m0/s1
• InChIKey: CLLNUGBEFCTZTK-ICSRJNTNSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 1-{[(1R,5S)-6,6-dimethylbicyclo[3.1.1]hept-2-en-2-yl]methyl}-4-[4-(piperidine-1-carbonyl)-1H-1,2,3-triazol-1-yl]piperidine
• IUPAC Traditional name: 1-{[(1R,5S)-6,6-dimethylbicyclo[3.1.1]hept-2-en-2-yl]methyl}-4-[4-(piperidine-1-carbonyl)-1,2,3-triazol-1-yl]piperidine
• Synonyms: 1-{[(1R,5S)-6,6-dimethylbicyclo[3.1.1]hept-2-en-2-yl]methyl}-4-[4-(1-piperidinylcarbonyl)-1H-1,2,3-triazol-1-yl]piperidine

CALCULATED PROPERTIES

JChem

• H Acceptors: 4
• H Donor: 0
• LogD (pH = 5.5): -0.67754304
• LogD (pH = 7.4): 0.7976926
• Log P: 2.6207125
• Molar Refractivity: 127.647 cm^3
• Polarizability: 44.22412 Å^3
• Polar Surface Area: 54.26 Å^2
• Rotatable Bonds: 4
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 5
• H Donor: 0
• Log P: 2.81
• LOG S: -4.24
• Polar Surface Area: 54.26 Å^2
• Rotatable Bonds: 4