(3R)-1-({1-[1-(furan-3-ylmethyl)piperidin-4-yl]-1H-1,2,3-triazol-4-yl}methyl)pyrrolidin-3-ol

• ChemBase ID: 717954
• Molecular Formular: C17H25N5O2
• Molecular Mass: 331.4127
• Monoisotopic Mass: 331.20082507
• SMILES: n1n(cc(n1)CN1C[C@@H](CC1)O)C1CCN(Cc2cocc2)CC1
• Canonical SMILES: O[C@@H]1CCN(C1)Cc1nnn(c1)C1CCN(CC1)Cc1cocc1
• InChI: InChI=1S/C17H25N5O2/c23-17-3-7-21(12-17)10-15-11-22(19-18-15)16-1-5-20(6-2-16)9-14-4-8-24-13-14/h4,8,11,13,16-17,23H,1-3,5-7,9-10,12H2/t17-/m1/s1
• InChIKey: HYXCYKGSZCLJKH-QGZVFWFLSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: (3R)-1-({1-[1-(furan-3-ylmethyl)piperidin-4-yl]-1H-1,2,3-triazol-4-yl}methyl)pyrrolidin-3-ol
• IUPAC Traditional name: (3R)-1-({1-[1-(furan-3-ylmethyl)piperidin-4-yl]-1,2,3-triazol-4-yl}methyl)pyrrolidin-3-ol
• Synonyms: (3R)-1-({1-[1-(3-furylmethyl)piperidin-4-yl]-1H-1,2,3-triazol-4-yl}methyl)pyrrolidin-3-ol

CALCULATED PROPERTIES

JChem

• Acid pKa: 14.846585
• H Acceptors: 5
• H Donor: 1
• LogD (pH = 5.5): -3.5855565
• LogD (pH = 7.4): -0.6536188
• Log P: 0.1927233
• Molar Refractivity: 102.7749 cm^3
• Polarizability: 35.121174 Å^3
• Polar Surface Area: 70.56 Å^2
• Rotatable Bonds: 5
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 6
• H Donor: 1
• Log P: -0.29
• LOG S: -0.36
• Polar Surface Area: 70.56 Å^2
• Rotatable Bonds: 5