[(2R)-1-({1-[1-(thiophene-2-carbonyl)piperidin-4-yl]-1H-1,2,3-triazol-4-yl}methyl)pyrrolidin-2-yl]methanol

• ChemBase ID: 384045
• Molecular Formular: C18H25N5O2S
• Molecular Mass: 375.4884
• Monoisotopic Mass: 375.17289607
• SMILES: n1n(cc(n1)CN1[C@@H](CO)CCC1)C1CCN(C(=O)c2sccc2)CC1
• Canonical SMILES: OC[C@H]1CCCN1Cc1nnn(c1)C1CCN(CC1)C(=O)c1cccs1
• InChI: InChI=1S/C18H25N5O2S/c24-13-16-3-1-7-22(16)11-14-12-23(20-19-14)15-5-8-21(9-6-15)18(25)17-4-2-10-26-17/h2,4,10,12,15-16,24H,1,3,5-9,11,13H2/t16-/m1/s1
• InChIKey: QQINPEPKLOSSNJ-MRXNPFEDSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: [(2R)-1-({1-[1-(thiophene-2-carbonyl)piperidin-4-yl]-1H-1,2,3-triazol-4-yl}methyl)pyrrolidin-2-yl]methanol
• IUPAC Traditional name: [(2R)-1-({1-[1-(thiophene-2-carbonyl)piperidin-4-yl]-1,2,3-triazol-4-yl}methyl)pyrrolidin-2-yl]methanol
• Synonyms: [(2R)-1-({1-[1-(2-thienylcarbonyl)piperidin-4-yl]-1H-1,2,3-triazol-4-yl}methyl)pyrrolidin-2-yl]methanol

CALCULATED PROPERTIES

JChem

• Acid pKa: 15.111921
• H Acceptors: 5
• H Donor: 1
• LogD (pH = 5.5): -0.79177105
• LogD (pH = 7.4): 0.6538553
• Log P: 0.8393175
• Molar Refractivity: 112.1251 cm^3
• Polarizability: 38.35016 Å^3
• Polar Surface Area: 74.49 Å^2
• Rotatable Bonds: 5
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 5
• H Donor: 1
• Log P: -0.44
• LOG S: -2.87
• Polar Surface Area: 74.49 Å^2
• Rotatable Bonds: 5