(3R,4R)-4-(azepan-1-yl)-1-(2,2-diphenylethyl)piperidin-3-ol

• ChemBase ID: 481086
• Molecular Formular: C25H34N2O
• Molecular Mass: 378.55026
• Monoisotopic Mass: 378.26711372
• SMILES: N1(C[C@H]([C@H](N2CCCCCC2)CC1)O)CC(c1ccccc1)c1ccccc1
• Canonical SMILES: O[C@@H]1CN(CC[C@H]1N1CCCCCC1)CC(c1ccccc1)c1ccccc1
• InChI: InChI=1S/C25H34N2O/c28-25-20-26(18-15-24(25)27-16-9-1-2-10-17-27)19-23(21-11-5-3-6-12-21)22-13-7-4-8-14-22/h3-8,11-14,23-25,28H,1-2,9-10,15-20H2/t24-,25-/m1/s1
• InChIKey: RUXQLNPQGZWTOI-JWQCQUIFSA-N

NAMES AND DATABASE IDS

Names

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

CALCULATED PROPERTIES

JChem

• Acid pKa: 14.225258
• H Acceptors: 3
• H Donor: 1
• LogD (pH = 5.5): -1.2553529
• LogD (pH = 7.4): 1.0331511
• Log P: 4.3335266
• Molar Refractivity: 117.2135 cm^3
• Polarizability: 46.06585 Å^3
• Polar Surface Area: 26.71 Å^2
• Rotatable Bonds: 5
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 3
• H Donor: 1
• Log P: 4.99
• LOG S: -3.58
• Polar Surface Area: 26.71 Å^2
• Rotatable Bonds: 5