(3S,4S)-4-(2H-1,3-benzodioxol-5-yl)-1-(2-methyl-1,3-benzoxazole-6-carbonyl)piperidin-3-ol

• ChemBase ID: 686421
• Molecular Formular: C21H20N2O5
• Molecular Mass: 380.3939
• Monoisotopic Mass: 380.13722175
• SMILES: N1(C(=O)c2cc3oc(nc3cc2)C)C[C@H]([C@H](c2cc3c(OCO3)cc2)CC1)O
• Canonical SMILES: O[C@@H]1CN(CC[C@H]1c1ccc2c(c1)OCO2)C(=O)c1ccc2c(c1)oc(n2)C
• InChI: InChI=1S/C21H20N2O5/c1-12-22-16-4-2-14(9-19(16)28-12)21(25)23-7-6-15(17(24)10-23)13-3-5-18-20(8-13)27-11-26-18/h2-5,8-9,15,17,24H,6-7,10-11H2,1H3/t15-,17+/m0/s1
• InChIKey: BPXLWJZQLPZBLC-DOTOQJQBSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: (3S,4S)-4-(2H-1,3-benzodioxol-5-yl)-1-(2-methyl-1,3-benzoxazole-6-carbonyl)piperidin-3-ol
• IUPAC Traditional name: (3S,4S)-4-(2H-1,3-benzodioxol-5-yl)-1-(2-methyl-1,3-benzoxazole-6-carbonyl)piperidin-3-ol
• Synonyms: (3S*,4S*)-4-(1,3-benzodioxol-5-yl)-1-[(2-methyl-1,3-benzoxazol-6-yl)carbonyl]piperidin-3-ol

CALCULATED PROPERTIES

JChem

• Acid pKa: 14.467731
• H Acceptors: 5
• H Donor: 1
• LogD (pH = 5.5): 1.6383895
• LogD (pH = 7.4): 1.6383952
• Log P: 1.6383953
• Molar Refractivity: 99.8726 cm^3
• Polarizability: 39.593437 Å^3
• Polar Surface Area: 85.03 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: 1.07
• LOG S: -2.89
• Polar Surface Area: 85.03 Å^2
• Rotatable Bonds: 2