3-(3-hydroxy-3-methylbutyl)-N-[2-(1-methylpiperidin-3-yl)ethyl]benzamide

• ChemBase ID: 507502
• Molecular Formular: C20H32N2O2
• Molecular Mass: 332.48028
• Monoisotopic Mass: 332.24637827
• SMILES: C(=O)(c1cc(CCC(O)(C)C)ccc1)NCCC1CN(CCC1)C
• Canonical SMILES: CN1CCCC(C1)CCNC(=O)c1cccc(c1)CCC(O)(C)C
• InChI: InChI=1S/C20H32N2O2/c1-20(2,24)11-9-16-6-4-8-18(14-16)19(23)21-12-10-17-7-5-13-22(3)15-17/h4,6,8,14,17,24H,5,7,9-13,15H2,1-3H3,(H,21,23)
• InChIKey: UVMVWPLYAAMFIE-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 3-(3-hydroxy-3-methylbutyl)-N-[2-(1-methylpiperidin-3-yl)ethyl]benzamide
• IUPAC Traditional name: 3-(3-hydroxy-3-methylbutyl)-N-[2-(1-methylpiperidin-3-yl)ethyl]benzamide
• Synonyms: 3-(3-hydroxy-3-methylbutyl)-N-[2-(1-methyl-3-piperidinyl)ethyl]benzamide

CALCULATED PROPERTIES

JChem

• Acid pKa: 14.889057
• H Acceptors: 3
• H Donor: 2
• LogD (pH = 5.5): -0.7160126
• LogD (pH = 7.4): 0.6413052
• Log P: 2.6425695
• Molar Refractivity: 100.1321 cm^3
• Polarizability: 38.442387 Å^3
• Polar Surface Area: 52.57 Å^2
• Rotatable Bonds: 7
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 3
• H Donor: 2
• Log P: 2.45
• LOG S: -3.72
• Polar Surface Area: 52.57 Å^2
• Rotatable Bonds: 7