2-chloro-4-{[3-(2-hydroxyethyl)-4-[(3-methoxyphenyl)methyl]piperazin-1-yl]methyl}phenol

• ChemBase ID: 683170
• Molecular Formular: C21H27ClN2O3
• Molecular Mass: 390.90368
• Monoisotopic Mass: 390.17102041
• SMILES: N1(C(CN(Cc2cc(c(cc2)O)Cl)CC1)CCO)Cc1cc(OC)ccc1
• Canonical SMILES: OCCC1CN(CCN1Cc1cccc(c1)OC)Cc1ccc(c(c1)Cl)O
• InChI: InChI=1S/C21H27ClN2O3/c1-27-19-4-2-3-16(11-19)14-24-9-8-23(15-18(24)7-10-25)13-17-5-6-21(26)20(22)12-17/h2-6,11-12,18,25-26H,7-10,13-15H2,1H3
• InChIKey: MHWUZNVRDWCGAK-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 2-chloro-4-{[3-(2-hydroxyethyl)-4-[(3-methoxyphenyl)methyl]piperazin-1-yl]methyl}phenol
• IUPAC Traditional name: 2-chloro-4-{[3-(2-hydroxyethyl)-4-[(3-methoxyphenyl)methyl]piperazin-1-yl]methyl}phenol
• Synonyms: 2-chloro-4-{[3-(2-hydroxyethyl)-4-(3-methoxybenzyl)-1-piperazinyl]methyl}phenol

CALCULATED PROPERTIES

JChem

• Acid pKa: 8.217019
• H Acceptors: 5
• H Donor: 2
• LogD (pH = 5.5): 0.7059113
• LogD (pH = 7.4): 2.3448555
• Log P: 2.4852493
• Molar Refractivity: 109.3402 cm^3
• Polarizability: 42.59635 Å^3
• Polar Surface Area: 56.17 Å^2
• Rotatable Bonds: 7
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 5
• H Donor: 2
• Log P: 3.71
• LOG S: -1.29
• Polar Surface Area: 56.17 Å^2
• Rotatable Bonds: 6