N-[(1-ethylpyrrolidin-2-yl)methyl]-3-(3-hydroxy-3-methylbutyl)benzamide

• ChemBase ID: 746201
• Molecular Formular: C19H30N2O2
• Molecular Mass: 318.4537
• Monoisotopic Mass: 318.23072821
• SMILES: C(=O)(NCC1N(CCC1)CC)c1cc(CCC(O)(C)C)ccc1
• Canonical SMILES: CCN1CCCC1CNC(=O)c1cccc(c1)CCC(O)(C)C
• InChI: InChI=1S/C19H30N2O2/c1-4-21-12-6-9-17(21)14-20-18(22)16-8-5-7-15(13-16)10-11-19(2,3)23/h5,7-8,13,17,23H,4,6,9-12,14H2,1-3H3,(H,20,22)
• InChIKey: JHJWOMQWJAHXNL-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

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

CALCULATED PROPERTIES

JChem

• Acid pKa: 14.874303
• H Acceptors: 3
• H Donor: 2
• LogD (pH = 5.5): -0.44629812
• LogD (pH = 7.4): 1.2699578
• 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: 1.99
• LOG S: -3.22
• Polar Surface Area: 52.57 Å^2
• Rotatable Bonds: 7