(3S,4R)-1-(2H-1,3-benzodioxole-5-carbonyl)-4-methyl-3-(2-methylpropyl)piperidin-4-ol

• ChemBase ID: 507448
• Molecular Formular: C18H25NO4
• Molecular Mass: 319.3954
• Monoisotopic Mass: 319.17835829
• SMILES: N1(C(=O)c2cc3c(OCO3)cc2)C[C@@H]([C@@](CC1)(O)C)CC(C)C
• Canonical SMILES: CC(C[C@H]1CN(CC[C@@]1(C)O)C(=O)c1ccc2c(c1)OCO2)C
• InChI: InChI=1S/C18H25NO4/c1-12(2)8-14-10-19(7-6-18(14,3)21)17(20)13-4-5-15-16(9-13)23-11-22-15/h4-5,9,12,14,21H,6-8,10-11H2,1-3H3/t14-,18+/m0/s1
• InChIKey: VXEMEAPVLREAQS-KBXCAEBGSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: (3S,4R)-1-(2H-1,3-benzodioxole-5-carbonyl)-4-methyl-3-(2-methylpropyl)piperidin-4-ol
• IUPAC Traditional name: (3S,4R)-1-(2H-1,3-benzodioxole-5-carbonyl)-4-methyl-3-(2-methylpropyl)piperidin-4-ol
• Synonyms: (3S*,4R*)-1-(1,3-benzodioxol-5-ylcarbonyl)-3-isobutyl-4-methylpiperidin-4-ol

CALCULATED PROPERTIES

供应商提供(Chembridge)

• Polar Surface Area: 59.0 Å^2
• Rotatable Bonds: 3
• H Acceptors: 4
• H Donor: 1
• Log P: 1.84
• LOG S: -3.1

JChem

• Rotatable Bonds: 3
• Lipinski's Rule of Five: true
• Acid pKa: 14.707141
• H Acceptors: 4
• H Donor: 1
• LogD (pH = 5.5): 2.1485877
• LogD (pH = 7.4): 2.148588
• Log P: 2.148588
• Molar Refractivity: 87.2262 cm^3
• Polarizability: 33.945396 Å^3
• Polar Surface Area: 59.0 Å^2