2-(3,4-dichlorophenoxy)-1-{3-[(dimethylamino)methyl]-3-hydroxypiperidin-1-yl}ethan-1-one

• ChemBase ID: 441983
• Molecular Formular: C16H22Cl2N2O3
• Molecular Mass: 361.26348
• Monoisotopic Mass: 360.10074793
• SMILES: N1(C(=O)COc2cc(c(cc2)Cl)Cl)CC(CN(C)C)(O)CCC1
• Canonical SMILES: CN(CC1(O)CCCN(C1)C(=O)COc1ccc(c(c1)Cl)Cl)C
• InChI: InChI=1S/C16H22Cl2N2O3/c1-19(2)10-16(22)6-3-7-20(11-16)15(21)9-23-12-4-5-13(17)14(18)8-12/h4-5,8,22H,3,6-7,9-11H2,1-2H3
• InChIKey: WMTZABOTLNTRLM-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 2-(3,4-dichlorophenoxy)-1-{3-[(dimethylamino)methyl]-3-hydroxypiperidin-1-yl}ethan-1-one
• IUPAC Traditional name: 2-(3,4-dichlorophenoxy)-1-{3-[(dimethylamino)methyl]-3-hydroxypiperidin-1-yl}ethanone
• Synonyms: 1-[(3,4-dichlorophenoxy)acetyl]-3-[(dimethylamino)methyl]-3-piperidinol

CALCULATED PROPERTIES

JChem

• Acid pKa: 14.021903
• H Acceptors: 4
• H Donor: 1
• LogD (pH = 5.5): -1.3371067
• LogD (pH = 7.4): 0.25987467
• Log P: 1.8599325
• Molar Refractivity: 91.2432 cm^3
• Polarizability: 35.8762 Å^3
• Polar Surface Area: 53.01 Å^2
• Rotatable Bonds: 5
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 4
• H Donor: 1
• Log P: 1.98
• LOG S: -3.52
• Polar Surface Area: 53.01 Å^2
• Rotatable Bonds: 5