2-(1-{1-[(1S,4S)-3,3-dimethyl-2-methylidenebicyclo[2.2.1]heptane-1-carbonyl]piperidin-4-yl}-1H-1,2,3-triazol-4-yl)ethan-1-ol

• ChemBase ID: 456729
• Molecular Formular: C20H30N4O2
• Molecular Mass: 358.4778
• Monoisotopic Mass: 358.23687622
• SMILES: [C@@]12(C(=C)C([C@H](C1)CC2)(C)C)C(=O)N1CCC(n2nnc(c2)CCO)CC1
• Canonical SMILES: OCCc1nnn(c1)C1CCN(CC1)C(=O)[C@@]12CC[C@@H](C1)C(C2=C)(C)C
• InChI: InChI=1S/C20H30N4O2/c1-14-19(2,3)15-4-8-20(14,12-15)18(26)23-9-5-17(6-10-23)24-13-16(7-11-25)21-22-24/h13,15,17,25H,1,4-12H2,2-3H3/t15-,20-/m0/s1
• InChIKey: XJAGHUMXSGERMY-YWZLYKJASA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 2-(1-{1-[(1S,4S)-3,3-dimethyl-2-methylidenebicyclo[2.2.1]heptane-1-carbonyl]piperidin-4-yl}-1H-1,2,3-triazol-4-yl)ethan-1-ol
• IUPAC Traditional name: 2-(1-{1-[(1S,4S)-3,3-dimethyl-2-methylidenebicyclo[2.2.1]heptane-1-carbonyl]piperidin-4-yl}-1,2,3-triazol-4-yl)ethanol
• Synonyms: 2-[1-(1-{[(1S*,4S*)-3,3-dimethyl-2-methylenebicyclo[2.2.1]hept-1-yl]carbonyl}-4-piperidinyl)-1H-1,2,3-triazol-4-yl]ethanol

CALCULATED PROPERTIES

JChem

• Acid pKa: 15.52424
• H Acceptors: 4
• H Donor: 1
• LogD (pH = 5.5): 1.3997335
• LogD (pH = 7.4): 1.3997457
• Log P: 1.399746
• Molar Refractivity: 111.2322 cm^3
• Polarizability: 38.74025 Å^3
• Polar Surface Area: 71.25 Å^2
• Rotatable Bonds: 4
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 4
• H Donor: 1
• Log P: 0.15
• LOG S: -3.25
• Polar Surface Area: 71.25 Å^2
• Rotatable Bonds: 4