(3R,4R)-4-(azepan-1-yl)-1-(2,3-dihydro-1,4-benzodioxin-6-ylmethyl)piperidin-3-ol

• ChemBase ID: 470475
• Molecular Formular: C20H30N2O3
• Molecular Mass: 346.4638
• Monoisotopic Mass: 346.22564283
• SMILES: [C@@H]1([C@@H](CN(CC1)Cc1cc2c(OCCO2)cc1)O)N1CCCCCC1
• Canonical SMILES: O[C@@H]1CN(CC[C@H]1N1CCCCCC1)Cc1ccc2c(c1)OCCO2
• InChI: InChI=1S/C20H30N2O3/c23-18-15-21(10-7-17(18)22-8-3-1-2-4-9-22)14-16-5-6-19-20(13-16)25-12-11-24-19/h5-6,13,17-18,23H,1-4,7-12,14-15H2/t17-,18-/m1/s1
• InChIKey: PIXUAFMRDNMUON-QZTJIDSGSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: (3R,4R)-4-(azepan-1-yl)-1-(2,3-dihydro-1,4-benzodioxin-6-ylmethyl)piperidin-3-ol
• IUPAC Traditional name: (3R,4R)-4-(azepan-1-yl)-1-(2,3-dihydro-1,4-benzodioxin-6-ylmethyl)piperidin-3-ol
• Synonyms: (3R*,4R*)-4-(1-azepanyl)-1-(2,3-dihydro-1,4-benzodioxin-6-ylmethyl)-3-piperidinol

CALCULATED PROPERTIES

JChem

• Acid pKa: 14.22446
• H Acceptors: 5
• H Donor: 1
• LogD (pH = 5.5): -2.0788548
• LogD (pH = 7.4): -0.7874297
• Log P: 2.0592213
• Molar Refractivity: 98.8493 cm^3
• Polarizability: 38.94497 Å^3
• Polar Surface Area: 45.17 Å^2
• Rotatable Bonds: 3
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 5
• H Donor: 1
• Log P: 3.25
• LOG S: -1.7
• Polar Surface Area: 45.17 Å^2
• Rotatable Bonds: 3