1-{1-[(2,6-dichloro-3-hydroxyphenyl)methyl]piperidin-4-yl}piperidin-4-ol

• ChemBase ID: 863265
• Molecular Formular: C17H24Cl2N2O2
• Molecular Mass: 359.29066
• Monoisotopic Mass: 358.12148338
• SMILES: c1(c(c(ccc1Cl)O)Cl)CN1CCC(N2CCC(CC2)O)CC1
• Canonical SMILES: OC1CCN(CC1)C1CCN(CC1)Cc1c(Cl)ccc(c1Cl)O
• InChI: InChI=1S/C17H24Cl2N2O2/c18-15-1-2-16(23)17(19)14(15)11-20-7-3-12(4-8-20)21-9-5-13(22)6-10-21/h1-2,12-13,22-23H,3-11H2
• InChIKey: BQSMYVOBNFYUHU-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 1-{1-[(2,6-dichloro-3-hydroxyphenyl)methyl]piperidin-4-yl}piperidin-4-ol
• IUPAC Traditional name: 1-{1-[(2,6-dichloro-3-hydroxyphenyl)methyl]piperidin-4-yl}piperidin-4-ol
• Synonyms: 1'-(2,6-dichloro-3-hydroxybenzyl)-1,4'-bipiperidin-4-ol

CALCULATED PROPERTIES

JChem

• Acid pKa: 7.3571644
• H Acceptors: 4
• H Donor: 2
• LogD (pH = 5.5): -0.9627452
• LogD (pH = 7.4): 0.5825273
• Log P: 0.78462315
• Molar Refractivity: 95.3666 cm^3
• Polarizability: 37.180077 Å^3
• Polar Surface Area: 46.94 Å^2
• Rotatable Bonds: 3
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 4
• H Donor: 2
• Log P: 2.28
• LOG S: -2.18
• Polar Surface Area: 46.94 Å^2
• Rotatable Bonds: 3