(3R,4R)-4-(hydroxymethyl)-1-(2,4,5-trimethoxybenzoyl)piperidin-3-ol

• ChemBase ID: 738025
• Molecular Formular: C16H23NO6
• Molecular Mass: 325.35692
• Monoisotopic Mass: 325.15253746
• SMILES: c1(C(=O)N2C[C@@H]([C@H](CC2)CO)O)c(cc(c(c1)OC)OC)OC
• Canonical SMILES: OC[C@H]1CCN(C[C@@H]1O)C(=O)c1cc(OC)c(cc1OC)OC
• InChI: InChI=1S/C16H23NO6/c1-21-13-7-15(23-3)14(22-2)6-11(13)16(20)17-5-4-10(9-18)12(19)8-17/h6-7,10,12,18-19H,4-5,8-9H2,1-3H3/t10-,12+/m1/s1
• InChIKey: VFKAXMDLBBEZKB-PWSUYJOCSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: (3R,4R)-4-(hydroxymethyl)-1-(2,4,5-trimethoxybenzoyl)piperidin-3-ol
• IUPAC Traditional name: (3R,4R)-4-(hydroxymethyl)-1-(2,4,5-trimethoxybenzoyl)piperidin-3-ol
• Synonyms: (3R*,4R*)-4-(hydroxymethyl)-1-(2,4,5-trimethoxybenzoyl)-3-piperidinol

CALCULATED PROPERTIES

JChem

• Acid pKa: 14.434401
• H Acceptors: 6
• H Donor: 2
• LogD (pH = 5.5): -0.45646217
• LogD (pH = 7.4): -0.45646214
• Log P: -0.4564621
• Molar Refractivity: 84.1244 cm^3
• Polarizability: 32.367466 Å^3
• Polar Surface Area: 88.46 Å^2
• Rotatable Bonds: 5
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 6
• H Donor: 2
• Log P: 0.25
• LOG S: -1.79
• Polar Surface Area: 88.46 Å^2
• Rotatable Bonds: 5