2-(3,4-dichlorophenyl)-1-{3-[4-(hydroxymethyl)piperidin-1-yl]piperidin-1-yl}ethan-1-one

• ChemBase ID: 347988
• Molecular Formular: C19H26Cl2N2O2
• Molecular Mass: 385.32794
• Monoisotopic Mass: 384.13713344
• SMILES: N1(C(=O)Cc2cc(c(cc2)Cl)Cl)CC(N2CCC(CC2)CO)CCC1
• Canonical SMILES: OCC1CCN(CC1)C1CCCN(C1)C(=O)Cc1ccc(c(c1)Cl)Cl
• InChI: InChI=1S/C19H26Cl2N2O2/c20-17-4-3-15(10-18(17)21)11-19(25)23-7-1-2-16(12-23)22-8-5-14(13-24)6-9-22/h3-4,10,14,16,24H,1-2,5-9,11-13H2
• InChIKey: JLOPPOMPSHVJRQ-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 2-(3,4-dichlorophenyl)-1-{3-[4-(hydroxymethyl)piperidin-1-yl]piperidin-1-yl}ethan-1-one
• IUPAC Traditional name: 2-(3,4-dichlorophenyl)-1-{3-[4-(hydroxymethyl)piperidin-1-yl]piperidin-1-yl}ethanone
• Synonyms: {1'-[(3,4-dichlorophenyl)acetyl]-1,3'-bipiperidin-4-yl}methanol

CALCULATED PROPERTIES

JChem

• Acid pKa: 15.467189
• H Acceptors: 3
• H Donor: 1
• LogD (pH = 5.5): -0.33593783
• LogD (pH = 7.4): 1.3544606
• Log P: 2.7223623
• Molar Refractivity: 102.3634 cm^3
• Polarizability: 39.94856 Å^3
• Polar Surface Area: 43.78 Å^2
• Rotatable Bonds: 4
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 3
• H Donor: 1
• Log P: 2.8
• LOG S: -4.4
• Polar Surface Area: 43.78 Å^2
• Rotatable Bonds: 4