3-(3-hydroxy-3-methylbutyl)-N-[1-(morpholin-4-ylmethyl)cyclopentyl]benzamide

• ChemBase ID: 732430
• Molecular Formular: C22H34N2O3
• Molecular Mass: 374.51696
• Monoisotopic Mass: 374.25694296
• SMILES: C(=O)(NC1(CN2CCOCC2)CCCC1)c1cc(CCC(O)(C)C)ccc1
• Canonical SMILES: O=C(c1cccc(c1)CCC(O)(C)C)NC1(CCCC1)CN1CCOCC1
• InChI: InChI=1S/C22H34N2O3/c1-21(2,26)11-8-18-6-5-7-19(16-18)20(25)23-22(9-3-4-10-22)17-24-12-14-27-15-13-24/h5-7,16,26H,3-4,8-15,17H2,1-2H3,(H,23,25)
• InChIKey: LIBXMNDDHVYVOG-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 3-(3-hydroxy-3-methylbutyl)-N-[1-(morpholin-4-ylmethyl)cyclopentyl]benzamide
• IUPAC Traditional name: 3-(3-hydroxy-3-methylbutyl)-N-[1-(morpholin-4-ylmethyl)cyclopentyl]benzamide
• Synonyms: 3-(3-hydroxy-3-methylbutyl)-N-[1-(4-morpholinylmethyl)cyclopentyl]benzamide

CALCULATED PROPERTIES

JChem

• Acid pKa: 14.995904
• H Acceptors: 4
• H Donor: 2
• LogD (pH = 5.5): 1.3116016
• LogD (pH = 7.4): 2.6528542
• Log P: 2.7892087
• Molar Refractivity: 108.6584 cm^3
• Polarizability: 42.084984 Å^3
• Polar Surface Area: 61.8 Å^2
• Rotatable Bonds: 7
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 4
• H Donor: 2
• Log P: 2.11
• LOG S: -3.73
• Polar Surface Area: 61.8 Å^2
• Rotatable Bonds: 7