(3S,4S)-1-[1-(2-aminoethyl)-1H-1,2,3-triazole-4-carbonyl]-4-(2H-1,3-benzodioxol-5-yl)piperidin-3-ol

• ChemBase ID: 768834
• Molecular Formular: C17H21N5O4
• Molecular Mass: 359.37974
• Monoisotopic Mass: 359.15935418
• SMILES: c1(nnn(c1)CCN)C(=O)N1C[C@H]([C@H](c2cc3c(OCO3)cc2)CC1)O
• Canonical SMILES: NCCn1nnc(c1)C(=O)N1CC[C@H]([C@@H](C1)O)c1ccc2c(c1)OCO2
• InChI: InChI=1S/C17H21N5O4/c18-4-6-22-8-13(19-20-22)17(24)21-5-3-12(14(23)9-21)11-1-2-15-16(7-11)26-10-25-15/h1-2,7-8,12,14,23H,3-6,9-10,18H2/t12-,14+/m0/s1
• InChIKey: UIHMEOGXLAOQMN-GXTWGEPZSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: (3S,4S)-1-[1-(2-aminoethyl)-1H-1,2,3-triazole-4-carbonyl]-4-(2H-1,3-benzodioxol-5-yl)piperidin-3-ol
• IUPAC Traditional name: (3S,4S)-1-[1-(2-aminoethyl)-1,2,3-triazole-4-carbonyl]-4-(2H-1,3-benzodioxol-5-yl)piperidin-3-ol
• Synonyms: (3S*,4S*)-1-{[1-(2-aminoethyl)-1H-1,2,3-triazol-4-yl]carbonyl}-4-(1,3-benzodioxol-5-yl)piperidin-3-ol

CALCULATED PROPERTIES

JChem

• Acid pKa: 14.467658
• H Acceptors: 7
• H Donor: 2
• LogD (pH = 5.5): -3.1954343
• LogD (pH = 7.4): -2.3676894
• Log P: -0.19543824
• Molar Refractivity: 103.605 cm^3
• Polarizability: 35.480804 Å^3
• Polar Surface Area: 115.73 Å^2
• Rotatable Bonds: 4
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 7
• H Donor: 2
• Log P: -1.72
• LOG S: -1.66
• Polar Surface Area: 115.73 Å^2
• Rotatable Bonds: 4