(3S,4S)-4-(2H-1,3-benzodioxol-5-yl)-1-[(1-ethyl-1H-1,2,4-triazol-5-yl)methyl]piperidin-3-ol

• ChemBase ID: 716760
• Molecular Formular: C17H22N4O3
• Molecular Mass: 330.38158
• Monoisotopic Mass: 330.16919058
• SMILES: c1(ncnn1CC)CN1C[C@H]([C@H](c2cc3c(OCO3)cc2)CC1)O
• Canonical SMILES: CCn1ncnc1CN1CC[C@H]([C@@H](C1)O)c1ccc2c(c1)OCO2
• InChI: InChI=1S/C17H22N4O3/c1-2-21-17(18-10-19-21)9-20-6-5-13(14(22)8-20)12-3-4-15-16(7-12)24-11-23-15/h3-4,7,10,13-14,22H,2,5-6,8-9,11H2,1H3/t13-,14+/m0/s1
• InChIKey: PDNQKIQYUSTGAE-UONOGXRCSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: (3S,4S)-4-(2H-1,3-benzodioxol-5-yl)-1-[(1-ethyl-1H-1,2,4-triazol-5-yl)methyl]piperidin-3-ol
• IUPAC Traditional name: (3S,4S)-4-(2H-1,3-benzodioxol-5-yl)-1-[(2-ethyl-1,2,4-triazol-3-yl)methyl]piperidin-3-ol
• Synonyms: (3S*,4S*)-4-(1,3-benzodioxol-5-yl)-1-[(1-ethyl-1H-1,2,4-triazol-5-yl)methyl]piperidin-3-ol

CALCULATED PROPERTIES

JChem

• Acid pKa: 14.470518
• H Acceptors: 6
• H Donor: 1
• LogD (pH = 5.5): -0.13910496
• LogD (pH = 7.4): 0.92087334
• Log P: 0.9834302
• Molar Refractivity: 100.5908 cm^3
• Polarizability: 34.327335 Å^3
• Polar Surface Area: 72.64 Å^2
• Rotatable Bonds: 4
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 6
• H Donor: 1
• Log P: 1.02
• LOG S: -1.47
• Polar Surface Area: 72.64 Å^2
• Rotatable Bonds: 4