(3R,4R)-4-(azepan-1-yl)-1-[(3,4-dimethoxyphenyl)methyl]piperidin-3-ol

• ChemBase ID: 840665
• Molecular Formular: C20H32N2O3
• Molecular Mass: 348.47968
• Monoisotopic Mass: 348.24129289
• SMILES: [C@@H]1([C@@H](CN(CC1)Cc1cc(c(cc1)OC)OC)O)N1CCCCCC1
• Canonical SMILES: COc1cc(ccc1OC)CN1CC[C@H]([C@@H](C1)O)N1CCCCCC1
• InChI: InChI=1S/C20H32N2O3/c1-24-19-8-7-16(13-20(19)25-2)14-21-12-9-17(18(23)15-21)22-10-5-3-4-6-11-22/h7-8,13,17-18,23H,3-6,9-12,14-15H2,1-2H3/t17-,18-/m1/s1
• InChIKey: VWAVUHJMSVMUIP-QZTJIDSGSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: (3R,4R)-4-(azepan-1-yl)-1-[(3,4-dimethoxyphenyl)methyl]piperidin-3-ol
• IUPAC Traditional name: (3R,4R)-4-(azepan-1-yl)-1-[(3,4-dimethoxyphenyl)methyl]piperidin-3-ol
• Synonyms: (3R*,4R*)-4-(1-azepanyl)-1-(3,4-dimethoxybenzyl)-3-piperidinol

CALCULATED PROPERTIES

JChem

• Acid pKa: 14.224462
• H Acceptors: 5
• H Donor: 1
• LogD (pH = 5.5): -1.913238
• LogD (pH = 7.4): -0.61672926
• Log P: 2.2307463
• Molar Refractivity: 100.8183 cm^3
• Polarizability: 39.67516 Å^3
• Polar Surface Area: 45.17 Å^2
• Rotatable Bonds: 5
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 5
• H Donor: 1
• Log P: 2.98
• LOG S: -1.41
• Polar Surface Area: 45.17 Å^2
• Rotatable Bonds: 3