2-[3-({3-[(3-chlorophenyl)methyl]-3-(hydroxymethyl)piperidin-1-yl}methyl)phenoxy]ethan-1-ol

• ChemBase ID: 863545
• Molecular Formular: C22H28ClNO3
• Molecular Mass: 389.91562
• Monoisotopic Mass: 389.17577144
• SMILES: N1(CC(Cc2cc(Cl)ccc2)(CO)CCC1)Cc1cc(OCCO)ccc1
• Canonical SMILES: OCCOc1cccc(c1)CN1CCCC(C1)(CO)Cc1cccc(c1)Cl
• InChI: InChI=1S/C22H28ClNO3/c23-20-6-1-4-18(12-20)14-22(17-26)8-3-9-24(16-22)15-19-5-2-7-21(13-19)27-11-10-25/h1-2,4-7,12-13,25-26H,3,8-11,14-17H2
• InChIKey: KTKIQRHALVZUAF-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 2-[3-({3-[(3-chlorophenyl)methyl]-3-(hydroxymethyl)piperidin-1-yl}methyl)phenoxy]ethan-1-ol
• IUPAC Traditional name: 2-[3-({3-[(3-chlorophenyl)methyl]-3-(hydroxymethyl)piperidin-1-yl}methyl)phenoxy]ethanol
• Synonyms: 2-(3-{[3-(3-chlorobenzyl)-3-(hydroxymethyl)-1-piperidinyl]methyl}phenoxy)ethanol

CALCULATED PROPERTIES

JChem

• Acid pKa: 14.779773
• H Acceptors: 4
• H Donor: 2
• LogD (pH = 5.5): 0.554429
• LogD (pH = 7.4): 2.2670498
• Log P: 3.5618553
• Molar Refractivity: 109.6434 cm^3
• Polarizability: 42.83032 Å^3
• Polar Surface Area: 52.93 Å^2
• Rotatable Bonds: 8
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 4
• H Donor: 2
• Log P: 3.4
• LOG S: -3.4
• Polar Surface Area: 52.93 Å^2
• Rotatable Bonds: 8