4-(3-hydroxy-3-methylbut-1-yn-1-yl)-N-[2-(1-methylpiperidin-3-yl)ethyl]benzamide

• ChemBase ID: 432368
• Molecular Formular: C20H28N2O2
• Molecular Mass: 328.44852
• Monoisotopic Mass: 328.21507815
• SMILES: C(#Cc1ccc(C(=O)NCCC2CN(CCC2)C)cc1)C(O)(C)C
• Canonical SMILES: CN1CCCC(C1)CCNC(=O)c1ccc(cc1)C#CC(O)(C)C
• InChI: InChI=1S/C20H28N2O2/c1-20(2,24)12-10-16-6-8-18(9-7-16)19(23)21-13-11-17-5-4-14-22(3)15-17/h6-9,17,24H,4-5,11,13-15H2,1-3H3,(H,21,23)
• InChIKey: OUUKTNROPMYXLQ-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 4-(3-hydroxy-3-methylbut-1-yn-1-yl)-N-[2-(1-methylpiperidin-3-yl)ethyl]benzamide
• IUPAC Traditional name: 4-(3-hydroxy-3-methylbut-1-yn-1-yl)-N-[2-(1-methylpiperidin-3-yl)ethyl]benzamide
• Synonyms: 4-(3-hydroxy-3-methylbut-1-yn-1-yl)-N-[2-(1-methylpiperidin-3-yl)ethyl]benzamide

CALCULATED PROPERTIES

JChem

• Acid pKa: 13.687345
• H Acceptors: 3
• H Donor: 2
• LogD (pH = 5.5): -0.9753984
• LogD (pH = 7.4): 0.38191926
• Log P: 2.3831837
• Molar Refractivity: 96.408 cm^3
• Polarizability: 37.410027 Å^3
• Polar Surface Area: 52.57 Å^2
• Rotatable Bonds: 6
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 3
• H Donor: 2
• Log P: 2.89
• LOG S: -4.06
• Polar Surface Area: 52.57 Å^2
• Rotatable Bonds: 6