3-[(2,2-dimethylpiperazin-1-yl)methyl]-N-[4-(2-hydroxyethyl)phenyl]benzamide

• ChemBase ID: 317697
• Molecular Formular: C22H29N3O2
• Molecular Mass: 367.48456
• Monoisotopic Mass: 367.22597718
• SMILES: N1(C(CNCC1)(C)C)Cc1cc(C(=O)Nc2ccc(cc2)CCO)ccc1
• Canonical SMILES: OCCc1ccc(cc1)NC(=O)c1cccc(c1)CN1CCNCC1(C)C
• InChI: InChI=1S/C22H29N3O2/c1-22(2)16-23-11-12-25(22)15-18-4-3-5-19(14-18)21(27)24-20-8-6-17(7-9-20)10-13-26/h3-9,14,23,26H,10-13,15-16H2,1-2H3,(H,24,27)
• InChIKey: VCYUIIWDGUIMJJ-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 3-[(2,2-dimethylpiperazin-1-yl)methyl]-N-[4-(2-hydroxyethyl)phenyl]benzamide
• IUPAC Traditional name: 3-[(2,2-dimethylpiperazin-1-yl)methyl]-N-[4-(2-hydroxyethyl)phenyl]benzamide
• Synonyms: 3-[(2,2-dimethylpiperazin-1-yl)methyl]-N-[4-(2-hydroxyethyl)phenyl]benzamide

CALCULATED PROPERTIES

JChem

• Acid pKa: 14.198553
• H Acceptors: 4
• H Donor: 3
• LogD (pH = 5.5): -0.5235044
• LogD (pH = 7.4): 0.61801463
• Log P: 2.689062
• Molar Refractivity: 111.5175 cm^3
• Polarizability: 42.381653 Å^3
• Polar Surface Area: 64.6 Å^2
• Rotatable Bonds: 6
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 4
• H Donor: 3
• Log P: 2.61
• LOG S: -4.11
• Polar Surface Area: 64.6 Å^2
• Rotatable Bonds: 6