(3S,4S)-4-(2H-1,3-benzodioxol-5-yl)-1-(1-methyl-1H-1,2,3-benzotriazole-5-carbonyl)piperidin-3-ol

• ChemBase ID: 847069
• Molecular Formular: C20H20N4O4
• Molecular Mass: 380.3972
• Monoisotopic Mass: 380.14845514
• SMILES: n1nc2c(n1C)ccc(C(=O)N1C[C@H]([C@H](c3cc4c(OCO4)cc3)CC1)O)c2
• Canonical SMILES: O[C@@H]1CN(CC[C@H]1c1ccc2c(c1)OCO2)C(=O)c1ccc2c(c1)nnn2C
• InChI: InChI=1S/C20H20N4O4/c1-23-16-4-2-13(8-15(16)21-22-23)20(26)24-7-6-14(17(25)10-24)12-3-5-18-19(9-12)28-11-27-18/h2-5,8-9,14,17,25H,6-7,10-11H2,1H3/t14-,17+/m0/s1
• InChIKey: VHTYEGXZWRKCNO-WMLDXEAASA-N

NAMES AND DATABASE IDS

Names

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

CALCULATED PROPERTIES

JChem

• Acid pKa: 14.467731
• H Acceptors: 6
• H Donor: 1
• LogD (pH = 5.5): 1.6204225
• LogD (pH = 7.4): 1.6204234
• Log P: 1.6204234
• Molar Refractivity: 111.9829 cm^3
• Polarizability: 39.537804 Å^3
• Polar Surface Area: 89.71 Å^2
• Rotatable Bonds: 2
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 6
• H Donor: 1
• Log P: 1.13
• LOG S: -2.94
• Polar Surface Area: 89.71 Å^2
• Rotatable Bonds: 2