[1-({1-[(1S,2R)-2-butylcyclopropanecarbonyl]piperidin-4-yl}methyl)-1H-1,2,3-triazol-4-yl]methanol

• ChemBase ID: 568344
• Molecular Formular: C17H28N4O2
• Molecular Mass: 320.42982
• Monoisotopic Mass: 320.22122616
• SMILES: [C@H]1(C(=O)N2CCC(Cn3nnc(c3)CO)CC2)C[C@H]1CCCC
• Canonical SMILES: CCCC[C@@H]1C[C@@H]1C(=O)N1CCC(CC1)Cn1nnc(c1)CO
• InChI: InChI=1S/C17H28N4O2/c1-2-3-4-14-9-16(14)17(23)20-7-5-13(6-8-20)10-21-11-15(12-22)18-19-21/h11,13-14,16,22H,2-10,12H2,1H3/t14-,16+/m1/s1
• InChIKey: MDEKKRQPXJZMNC-ZBFHGGJFSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: [1-({1-[(1S,2R)-2-butylcyclopropanecarbonyl]piperidin-4-yl}methyl)-1H-1,2,3-triazol-4-yl]methanol
• IUPAC Traditional name: [1-({1-[(1S,2R)-2-butylcyclopropanecarbonyl]piperidin-4-yl}methyl)-1,2,3-triazol-4-yl]methanol
• Synonyms: {1-[(1-{[(1S*,2R*)-2-butylcyclopropyl]carbonyl}piperidin-4-yl)methyl]-1H-1,2,3-triazol-4-yl}methanol

CALCULATED PROPERTIES

JChem

• Acid pKa: 13.904898
• H Acceptors: 4
• H Donor: 1
• LogD (pH = 5.5): 1.449173
• LogD (pH = 7.4): 1.4491745
• Log P: 1.4491746
• Molar Refractivity: 99.9032 cm^3
• Polarizability: 34.18938 Å^3
• Polar Surface Area: 71.25 Å^2
• Rotatable Bonds: 7
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 4
• H Donor: 1
• Log P: 0.17
• LOG S: -2.99
• Polar Surface Area: 71.25 Å^2
• Rotatable Bonds: 7