(3R,4R)-1-[(7-methoxy-2,3-dihydro-1,4-benzodioxin-6-yl)methyl]-4-(2-methoxyethyl)-3-methylpiperidin-4-ol

• ChemBase ID: 700947
• Molecular Formular: C19H29NO5
• Molecular Mass: 351.43726
• Monoisotopic Mass: 351.20457303
• SMILES: c1(c(cc2c(c1)OCCO2)OC)CN1C[C@H]([C@@](CC1)(CCOC)O)C
• Canonical SMILES: COCC[C@]1(O)CCN(C[C@H]1C)Cc1cc2OCCOc2cc1OC
• InChI: InChI=1S/C19H29NO5/c1-14-12-20(6-4-19(14,21)5-7-22-2)13-15-10-17-18(11-16(15)23-3)25-9-8-24-17/h10-11,14,21H,4-9,12-13H2,1-3H3/t14-,19-/m1/s1
• InChIKey: LYPDRZXONZPZFX-AUUYWEPGSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: (3R,4R)-1-[(7-methoxy-2,3-dihydro-1,4-benzodioxin-6-yl)methyl]-4-(2-methoxyethyl)-3-methylpiperidin-4-ol
• IUPAC Traditional name: (3R,4R)-1-[(7-methoxy-2,3-dihydro-1,4-benzodioxin-6-yl)methyl]-4-(2-methoxyethyl)-3-methylpiperidin-4-ol
• Synonyms: (3R*,4R*)-1-[(7-methoxy-2,3-dihydro-1,4-benzodioxin-6-yl)methyl]-4-(2-methoxyethyl)-3-methyl-4-piperidinol

CALCULATED PROPERTIES

JChem

• Acid pKa: 14.405619
• H Acceptors: 6
• H Donor: 1
• LogD (pH = 5.5): -1.2922293
• LogD (pH = 7.4): 0.44303563
• Log P: 1.0042399
• Molar Refractivity: 95.9605 cm^3
• Polarizability: 37.688957 Å^3
• Polar Surface Area: 60.39 Å^2
• Rotatable Bonds: 6
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 6
• H Donor: 1
• Log P: 0.92
• LOG S: -1.54
• Polar Surface Area: 60.39 Å^2
• Rotatable Bonds: 6