3-(3-hydroxy-3-methylbutyl)-N-[3-(pyrrolidin-1-yl)propyl]benzamide

• ChemBase ID: 838761
• Molecular Formular: C19H30N2O2
• Molecular Mass: 318.4537
• Monoisotopic Mass: 318.23072821
• SMILES: C(=O)(c1cc(CCC(O)(C)C)ccc1)NCCCN1CCCC1
• Canonical SMILES: O=C(c1cccc(c1)CCC(O)(C)C)NCCCN1CCCC1
• InChI: InChI=1S/C19H30N2O2/c1-19(2,23)10-9-16-7-5-8-17(15-16)18(22)20-11-6-14-21-12-3-4-13-21/h5,7-8,15,23H,3-4,6,9-14H2,1-2H3,(H,20,22)
• InChIKey: YRAMDBJZJJPUQF-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 3-(3-hydroxy-3-methylbutyl)-N-[3-(pyrrolidin-1-yl)propyl]benzamide
• IUPAC Traditional name: 3-(3-hydroxy-3-methylbutyl)-N-[3-(pyrrolidin-1-yl)propyl]benzamide
• Synonyms: 3-(3-hydroxy-3-methylbutyl)-N-[3-(1-pyrrolidinyl)propyl]benzamide

CALCULATED PROPERTIES

JChem

• Acid pKa: 14.888711
• H Acceptors: 3
• H Donor: 2
• LogD (pH = 5.5): -1.1362928
• LogD (pH = 7.4): 0.280629
• Log P: 2.1949956
• Molar Refractivity: 95.6875 cm^3
• Polarizability: 36.599007 Å^3
• Polar Surface Area: 52.57 Å^2
• Rotatable Bonds: 8
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 3
• H Donor: 2
• Log P: 2.29
• LOG S: -3.48
• Polar Surface Area: 52.57 Å^2
• Rotatable Bonds: 8