3-(3-hydroxy-3-methylbutyl)-N-[2-(pyrrolidin-1-yl)propyl]benzamide

• ChemBase ID: 362109
• Molecular Formular: C19H30N2O2
• Molecular Mass: 318.4537
• Monoisotopic Mass: 318.23072821
• SMILES: C(=O)(NCC(N1CCCC1)C)c1cc(CCC(O)(C)C)ccc1
• Canonical SMILES: CC(N1CCCC1)CNC(=O)c1cccc(c1)CCC(O)(C)C
• InChI: InChI=1S/C19H30N2O2/c1-15(21-11-4-5-12-21)14-20-18(22)17-8-6-7-16(13-17)9-10-19(2,3)23/h6-8,13,15,23H,4-5,9-12,14H2,1-3H3,(H,20,22)
• InChIKey: VAFUEZRWXRLSIK-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 3-(3-hydroxy-3-methylbutyl)-N-[2-(pyrrolidin-1-yl)propyl]benzamide
• IUPAC Traditional name: 3-(3-hydroxy-3-methylbutyl)-N-[2-(pyrrolidin-1-yl)propyl]benzamide
• Synonyms: 3-(3-hydroxy-3-methylbutyl)-N-[2-(1-pyrrolidinyl)propyl]benzamide

CALCULATED PROPERTIES

JChem

• Acid pKa: 14.874403
• H Acceptors: 3
• H Donor: 2
• LogD (pH = 5.5): -0.44616207
• LogD (pH = 7.4): 1.2701447
• Log P: 2.551611
• Molar Refractivity: 95.2409 cm^3
• Polarizability: 36.59899 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: 1.87
• LOG S: -3.12
• Polar Surface Area: 52.57 Å^2
• Rotatable Bonds: 7