2-{1-[1-(2,2-diethylcyclopropanecarbonyl)piperidin-4-yl]-1H-1,2,3-triazol-4-yl}propan-2-ol

• ChemBase ID: 526209
• Molecular Formular: C18H30N4O2
• Molecular Mass: 334.4564
• Monoisotopic Mass: 334.23687622
• SMILES: C1(C(C1)(CC)CC)C(=O)N1CCC(n2nnc(c2)C(O)(C)C)CC1
• Canonical SMILES: CCC1(CC)CC1C(=O)N1CCC(CC1)n1nnc(c1)C(O)(C)C
• InChI: InChI=1S/C18H30N4O2/c1-5-18(6-2)11-14(18)16(23)21-9-7-13(8-10-21)22-12-15(19-20-22)17(3,4)24/h12-14,24H,5-11H2,1-4H3
• InChIKey: DBCWSOKJXJEMFK-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 2-{1-[1-(2,2-diethylcyclopropanecarbonyl)piperidin-4-yl]-1H-1,2,3-triazol-4-yl}propan-2-ol
• IUPAC Traditional name: 2-{1-[1-(2,2-diethylcyclopropanecarbonyl)piperidin-4-yl]-1,2,3-triazol-4-yl}propan-2-ol
• Synonyms: 2-(1-{1-[(2,2-diethylcyclopropyl)carbonyl]piperidin-4-yl}-1H-1,2,3-triazol-4-yl)propan-2-ol

CALCULATED PROPERTIES

JChem

• Acid pKa: 13.691056
• H Acceptors: 4
• H Donor: 1
• LogD (pH = 5.5): 1.8455794
• LogD (pH = 7.4): 1.8455822
• Log P: 1.8455825
• Molar Refractivity: 104.1665 cm^3
• Polarizability: 36.103504 Å^3
• Polar Surface Area: 71.25 Å^2
• Rotatable Bonds: 5
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 4
• H Donor: 1
• Log P: 0.25
• LOG S: -3.16
• Polar Surface Area: 71.25 Å^2
• Rotatable Bonds: 5