1-{3-[3-({[2-(2-chlorophenyl)ethyl]amino}methyl)phenoxy]-2-hydroxypropyl}piperidin-4-ol

• ChemBase ID: 502453
• Molecular Formular: C23H31ClN2O3
• Molecular Mass: 418.95684
• Monoisotopic Mass: 418.20232054
• SMILES: N1(CC(COc2cc(CNCCc3c(Cl)cccc3)ccc2)O)CCC(CC1)O
• Canonical SMILES: OC(CN1CCC(CC1)O)COc1cccc(c1)CNCCc1ccccc1Cl
• InChI: InChI=1S/C23H31ClN2O3/c24-23-7-2-1-5-19(23)8-11-25-15-18-4-3-6-22(14-18)29-17-21(28)16-26-12-9-20(27)10-13-26/h1-7,14,20-21,25,27-28H,8-13,15-17H2
• InChIKey: SYPRRHHHWFRMET-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 1-{3-[3-({[2-(2-chlorophenyl)ethyl]amino}methyl)phenoxy]-2-hydroxypropyl}piperidin-4-ol
• IUPAC Traditional name: 1-{3-[3-({[2-(2-chlorophenyl)ethyl]amino}methyl)phenoxy]-2-hydroxypropyl}piperidin-4-ol
• Synonyms: 1-{3-[3-({[2-(2-chlorophenyl)ethyl]amino}methyl)phenoxy]-2-hydroxypropyl}-4-piperidinol

CALCULATED PROPERTIES

JChem

• Acid pKa: 14.045914
• H Acceptors: 5
• H Donor: 3
• LogD (pH = 5.5): -3.189576
• LogD (pH = 7.4): -0.3804017
• Log P: 2.6974716
• Molar Refractivity: 117.6475 cm^3
• Polarizability: 46.199444 Å^3
• Polar Surface Area: 64.96 Å^2
• Rotatable Bonds: 10
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 5
• H Donor: 3
• Log P: 2.5
• LOG S: -3.25
• Polar Surface Area: 64.96 Å^2
• Rotatable Bonds: 10