2-chloro-4-{[4-(2-methoxyphenoxy)piperidin-1-yl]methyl}phenol

• ChemBase ID: 356635
• Molecular Formular: C19H22ClNO3
• Molecular Mass: 347.83588
• Monoisotopic Mass: 347.12882125
• SMILES: N1(Cc2cc(c(cc2)O)Cl)CCC(Oc2c(OC)cccc2)CC1
• Canonical SMILES: COc1ccccc1OC1CCN(CC1)Cc1ccc(c(c1)Cl)O
• InChI: InChI=1S/C19H22ClNO3/c1-23-18-4-2-3-5-19(18)24-15-8-10-21(11-9-15)13-14-6-7-17(22)16(20)12-14/h2-7,12,15,22H,8-11,13H2,1H3
• InChIKey: HVANPPUCNNNXAO-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 2-chloro-4-{[4-(2-methoxyphenoxy)piperidin-1-yl]methyl}phenol
• IUPAC Traditional name: 2-chloro-4-{[4-(2-methoxyphenoxy)piperidin-1-yl]methyl}phenol
• Synonyms: 2-chloro-4-{[4-(2-methoxyphenoxy)-1-piperidinyl]methyl}phenol

CALCULATED PROPERTIES

JChem

• Polar Surface Area: 41.93 Å^2
• Rotatable Bonds: 5
• Lipinski's Rule of Five: true
• Acid pKa: 8.033562
• H Acceptors: 4
• H Donor: 1
• LogD (pH = 5.5): 1.8902893
• LogD (pH = 7.4): 3.331994
• Log P: 3.2906685
• Molar Refractivity: 95.8338 cm^3
• Polarizability: 37.44941 Å^3

供应商提供(Chembridge)

• Polar Surface Area: 41.93 Å^2
• Rotatable Bonds: 5
• H Acceptors: 4
• H Donor: 1
• Log P: 3.58
• LOG S: -3.21