1-(1-{1-[(1R,2R,4R)-bicyclo[2.2.1]hept-5-ene-2-carbonyl]piperidin-4-yl}-1H-1,2,3-triazol-4-yl)cyclopentan-1-ol

• ChemBase ID: 766119
• Molecular Formular: C20H28N4O2
• Molecular Mass: 356.46192
• Monoisotopic Mass: 356.22122616
• SMILES: c1(nnn(c1)C1CCN(C(=O)[C@H]2[C@H]3C=C[C@@H](C2)C3)CC1)C1(O)CCCC1
• Canonical SMILES: O=C([C@@H]1C[C@H]2C[C@@H]1C=C2)N1CCC(CC1)n1nnc(c1)C1(O)CCCC1
• InChI: InChI=1S/C20H28N4O2/c25-19(17-12-14-3-4-15(17)11-14)23-9-5-16(6-10-23)24-13-18(21-22-24)20(26)7-1-2-8-20/h3-4,13-17,26H,1-2,5-12H2/t14-,15+,17-/m1/s1
• InChIKey: MDDFNWMSOBECOW-HLLBOEOZSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 1-(1-{1-[(1R,2R,4R)-bicyclo[2.2.1]hept-5-ene-2-carbonyl]piperidin-4-yl}-1H-1,2,3-triazol-4-yl)cyclopentan-1-ol
• IUPAC Traditional name: 1-(1-{1-[(1R,2R,4R)-bicyclo[2.2.1]hept-5-ene-2-carbonyl]piperidin-4-yl}-1,2,3-triazol-4-yl)cyclopentan-1-ol
• Synonyms: 1-(1-{1-[(1R*,2R*,4R*)-bicyclo[2.2.1]hept-5-en-2-ylcarbonyl]-4-piperidinyl}-1H-1,2,3-triazol-4-yl)cyclopentanol

CALCULATED PROPERTIES

JChem

• Acid pKa: 13.222211
• H Acceptors: 4
• H Donor: 1
• LogD (pH = 5.5): 1.5882227
• LogD (pH = 7.4): 1.5882251
• Log P: 1.5882258
• Molar Refractivity: 110.8002 cm^3
• Polarizability: 38.08905 Å^3
• Polar Surface Area: 71.25 Å^2
• Rotatable Bonds: 3
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 4
• H Donor: 1
• Log P: -0.15
• LOG S: -2.98
• Polar Surface Area: 71.25 Å^2
• Rotatable Bonds: 3