1,7,7-trimethyl-4-[4-(3-methylpyridin-2-yl)piperazine-1-carbonyl]bicyclo[2.2.1]heptan-2-ol

• ChemBase ID: 859624
• Molecular Formular: C21H31N3O2
• Molecular Mass: 357.48974
• Monoisotopic Mass: 357.24162725
• SMILES: C12(C(C(C(C1)O)(CC2)C)(C)C)C(=O)N1CCN(c2ncccc2C)CC1
• Canonical SMILES: O=C(C12CCC(C2(C)C)(C(C1)O)C)N1CCN(CC1)c1ncccc1C
• InChI: InChI=1S/C21H31N3O2/c1-15-6-5-9-22-17(15)23-10-12-24(13-11-23)18(26)21-8-7-20(4,16(25)14-21)19(21,2)3/h5-6,9,16,25H,7-8,10-14H2,1-4H3
• InChIKey: QPNCLMQVKFGYRP-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 1,7,7-trimethyl-4-[4-(3-methylpyridin-2-yl)piperazine-1-carbonyl]bicyclo[2.2.1]heptan-2-ol
• IUPAC Traditional name: 1,7,7-trimethyl-4-[4-(3-methylpyridin-2-yl)piperazine-1-carbonyl]bicyclo[2.2.1]heptan-2-ol
• Synonyms: 1,7,7-trimethyl-4-{[4-(3-methyl-2-pyridinyl)-1-piperazinyl]carbonyl}bicyclo[2.2.1]heptan-2-ol

CALCULATED PROPERTIES

供应商提供(Chembridge)

• LOG S: -4.31
• Polar Surface Area: 56.67 Å^2
• Rotatable Bonds: 2
• H Acceptors: 3
• H Donor: 1
• Log P: 1.98

JChem

• Molar Refractivity: 102.8686 cm^3
• Polarizability: 39.599915 Å^3
• Polar Surface Area: 56.67 Å^2
• Rotatable Bonds: 2
• Lipinski's Rule of Five: true
• Acid pKa: 14.655778
• H Acceptors: 4
• H Donor: 1
• LogD (pH = 5.5): 1.5908875
• LogD (pH = 7.4): 2.6349852
• Log P: 2.7500534