3-(5-amino-1H-1,2,4-triazol-3-yl)-1-[(3S,4S)-4-(2H-1,3-benzodioxol-5-yl)-3-hydroxypiperidin-1-yl]propan-1-one

• ChemBase ID: 398543
• Molecular Formular: C17H21N5O4
• Molecular Mass: 359.37974
• Monoisotopic Mass: 359.15935418
• SMILES: n1c([nH]nc1CCC(=O)N1C[C@H]([C@H](c2cc3c(OCO3)cc2)CC1)O)N
• Canonical SMILES: O[C@@H]1CN(CC[C@H]1c1ccc2c(c1)OCO2)C(=O)CCc1n[nH]c(n1)N
• InChI: InChI=1S/C17H21N5O4/c18-17-19-15(20-21-17)3-4-16(24)22-6-5-11(12(23)8-22)10-1-2-13-14(7-10)26-9-25-13/h1-2,7,11-12,23H,3-6,8-9H2,(H3,18,19,20,21)/t11-,12+/m0/s1
• InChIKey: IMFNOOFXRBGCBW-NWDGAFQWSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 3-(5-amino-1H-1,2,4-triazol-3-yl)-1-[(3S,4S)-4-(2H-1,3-benzodioxol-5-yl)-3-hydroxypiperidin-1-yl]propan-1-one
• IUPAC Traditional name: 3-(5-amino-1H-1,2,4-triazol-3-yl)-1-[(3S,4S)-4-(2H-1,3-benzodioxol-5-yl)-3-hydroxypiperidin-1-yl]propan-1-one
• Synonyms: (3S*,4S*)-1-[3-(5-amino-1H-1,2,4-triazol-3-yl)propanoyl]-4-(1,3-benzodioxol-5-yl)piperidin-3-ol

CALCULATED PROPERTIES

JChem

• Acid pKa: 8.454674
• H Acceptors: 7
• H Donor: 3
• LogD (pH = 5.5): 0.46796754
• LogD (pH = 7.4): 0.46411836
• Log P: 0.50015736
• Molar Refractivity: 94.0635 cm^3
• Polarizability: 35.37436 Å^3
• Polar Surface Area: 126.59 Å^2
• Rotatable Bonds: 4
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 6
• H Donor: 3
• Log P: -0.54
• LOG S: -2.67
• Polar Surface Area: 126.59 Å^2
• Rotatable Bonds: 4