2-(1-{1-[2,2-dimethyl-3-(pyrrolidin-1-yl)propyl]piperidin-4-yl}-1H-1,2,3-triazol-4-yl)ethan-1-ol

• ChemBase ID: 704763
• Molecular Formular: C18H33N5O
• Molecular Mass: 335.48752
• Monoisotopic Mass: 335.2685107
• SMILES: n1n(cc(n1)CCO)C1CCN(CC(CN2CCCC2)(C)C)CC1
• Canonical SMILES: OCCc1nnn(c1)C1CCN(CC1)CC(CN1CCCC1)(C)C
• InChI: InChI=1S/C18H33N5O/c1-18(2,14-21-8-3-4-9-21)15-22-10-5-17(6-11-22)23-13-16(7-12-24)19-20-23/h13,17,24H,3-12,14-15H2,1-2H3
• InChIKey: XPOQBZRXOQPLFC-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 2-(1-{1-[2,2-dimethyl-3-(pyrrolidin-1-yl)propyl]piperidin-4-yl}-1H-1,2,3-triazol-4-yl)ethan-1-ol
• IUPAC Traditional name: 2-(1-{1-[2,2-dimethyl-3-(pyrrolidin-1-yl)propyl]piperidin-4-yl}-1,2,3-triazol-4-yl)ethanol
• Synonyms: 2-{1-[1-(2,2-dimethyl-3-pyrrolidin-1-ylpropyl)piperidin-4-yl]-1H-1,2,3-triazol-4-yl}ethanol

CALCULATED PROPERTIES

供应商提供(Chembridge)

• LOG S: -0.59
• Polar Surface Area: 57.42 Å^2
• Rotatable Bonds: 7
• H Acceptors: 5
• H Donor: 1
• Log P: -0.06

JChem

• Molar Refractivity: 108.9474 cm^3
• Polarizability: 37.780754 Å^3
• Polar Surface Area: 57.42 Å^2
• Rotatable Bonds: 7
• Lipinski's Rule of Five: true
• Acid pKa: 15.524241
• H Acceptors: 5
• H Donor: 1
• LogD (pH = 5.5): -4.6931973
• LogD (pH = 7.4): -2.158791
• Log P: 1.0542479