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

• ChemBase ID: 761077
• Molecular Formular: C21H33N3O3
• Molecular Mass: 375.50502
• Monoisotopic Mass: 375.25219193
• SMILES: N1(C(CN(CC1)Cc1ccc(C(=O)OC)cc1)CCO)C1CCN(CC1)C
• Canonical SMILES: OCCC1CN(CCN1C1CCN(CC1)C)Cc1ccc(cc1)C(=O)OC
• InChI: InChI=1S/C21H33N3O3/c1-22-10-7-19(8-11-22)24-13-12-23(16-20(24)9-14-25)15-17-3-5-18(6-4-17)21(26)27-2/h3-6,19-20,25H,7-16H2,1-2H3
• InChIKey: VPPROKLVPGAREZ-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

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

CALCULATED PROPERTIES

JChem

• Acid pKa: 15.921745
• H Acceptors: 5
• H Donor: 1
• LogD (pH = 5.5): -4.1255665
• LogD (pH = 7.4): -0.9825342
• Log P: 1.22167
• Molar Refractivity: 108.9551 cm^3
• Polarizability: 42.425186 Å^3
• Polar Surface Area: 56.25 Å^2
• Rotatable Bonds: 7
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 6
• H Donor: 1
• Log P: 1.76
• LOG S: -0.72
• Polar Surface Area: 56.25 Å^2
• Rotatable Bonds: 6