methyl 4-{[3-(2-hydroxyethyl)-4-(thiophen-3-ylmethyl)piperazin-1-yl]methyl}benzoate

• ChemBase ID: 491434
• Molecular Formular: C20H26N2O3S
• Molecular Mass: 374.49704
• Monoisotopic Mass: 374.1664137
• SMILES: N1(C(CN(Cc2ccc(C(=O)OC)cc2)CC1)CCO)Cc1cscc1
• Canonical SMILES: OCCC1CN(CCN1Cc1cscc1)Cc1ccc(cc1)C(=O)OC
• InChI: InChI=1S/C20H26N2O3S/c1-25-20(24)18-4-2-16(3-5-18)12-21-8-9-22(19(14-21)6-10-23)13-17-7-11-26-15-17/h2-5,7,11,15,19,23H,6,8-10,12-14H2,1H3
• InChIKey: XSFIAEXUIWYQJI-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: methyl 4-{[3-(2-hydroxyethyl)-4-(thiophen-3-ylmethyl)piperazin-1-yl]methyl}benzoate
• IUPAC Traditional name: methyl 4-{[3-(2-hydroxyethyl)-4-(thiophen-3-ylmethyl)piperazin-1-yl]methyl}benzoate
• Synonyms: methyl 4-{[3-(2-hydroxyethyl)-4-(3-thienylmethyl)-1-piperazinyl]methyl}benzoate

CALCULATED PROPERTIES

JChem

• Acid pKa: 15.921743
• H Acceptors: 4
• H Donor: 1
• LogD (pH = 5.5): 0.17962581
• LogD (pH = 7.4): 1.9493148
• Log P: 2.699779
• Molar Refractivity: 105.2224 cm^3
• Polarizability: 40.661728 Å^3
• Polar Surface Area: 53.01 Å^2
• Rotatable Bonds: 8
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 5
• H Donor: 1
• Log P: 3.39
• LOG S: -2.14
• Polar Surface Area: 53.01 Å^2
• Rotatable Bonds: 7