1-[(2,6-dichloro-3-hydroxyphenyl)methyl]-3-[(dimethylamino)methyl]piperidin-3-ol

• ChemBase ID: 378952
• Molecular Formular: C15H22Cl2N2O2
• Molecular Mass: 333.25338
• Monoisotopic Mass: 332.10583331
• SMILES: c1(c(c(ccc1Cl)O)Cl)CN1CC(CN(C)C)(O)CCC1
• Canonical SMILES: CN(CC1(O)CCCN(C1)Cc1c(Cl)ccc(c1Cl)O)C
• InChI: InChI=1S/C15H22Cl2N2O2/c1-18(2)9-15(21)6-3-7-19(10-15)8-11-12(16)4-5-13(20)14(11)17/h4-5,20-21H,3,6-10H2,1-2H3
• InChIKey: LSVMXHRYSZCQSM-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 1-[(2,6-dichloro-3-hydroxyphenyl)methyl]-3-[(dimethylamino)methyl]piperidin-3-ol
• IUPAC Traditional name: 1-[(2,6-dichloro-3-hydroxyphenyl)methyl]-3-[(dimethylamino)methyl]piperidin-3-ol
• Synonyms: 1-(2,6-dichloro-3-hydroxybenzyl)-3-[(dimethylamino)methyl]-3-piperidinol

CALCULATED PROPERTIES

JChem

• Acid pKa: 7.3735213
• H Acceptors: 4
• H Donor: 2
• LogD (pH = 5.5): -0.6251927
• LogD (pH = 7.4): 0.9820103
• Log P: 1.1674876
• Molar Refractivity: 87.6034 cm^3
• Polarizability: 34.229435 Å^3
• Polar Surface Area: 46.94 Å^2
• Rotatable Bonds: 4
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 4
• H Donor: 2
• Log P: 2.23
• LOG S: -1.95
• Polar Surface Area: 46.94 Å^2
• Rotatable Bonds: 4