N-{[1-(ethoxymethyl)cyclobutyl]methyl}-3-(piperidin-4-ylmethyl)benzamide

• ChemBase ID: 716699
• Molecular Formular: C21H32N2O2
• Molecular Mass: 344.49098
• Monoisotopic Mass: 344.24637827
• SMILES: C(=O)(NCC1(COCC)CCC1)c1cc(CC2CCNCC2)ccc1
• Canonical SMILES: CCOCC1(CCC1)CNC(=O)c1cccc(c1)CC1CCNCC1
• InChI: InChI=1S/C21H32N2O2/c1-2-25-16-21(9-4-10-21)15-23-20(24)19-6-3-5-18(14-19)13-17-7-11-22-12-8-17/h3,5-6,14,17,22H,2,4,7-13,15-16H2,1H3,(H,23,24)
• InChIKey: MSDWNXGPMGXPCE-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: N-{[1-(ethoxymethyl)cyclobutyl]methyl}-3-(piperidin-4-ylmethyl)benzamide
• IUPAC Traditional name: N-{[1-(ethoxymethyl)cyclobutyl]methyl}-3-(piperidin-4-ylmethyl)benzamide
• Synonyms: N-{[1-(ethoxymethyl)cyclobutyl]methyl}-3-(4-piperidinylmethyl)benzamide

CALCULATED PROPERTIES

JChem

• Acid pKa: 15.046537
• H Acceptors: 3
• H Donor: 2
• LogD (pH = 5.5): -0.31206077
• LogD (pH = 7.4): 0.14484993
• Log P: 2.9195058
• Molar Refractivity: 102.2707 cm^3
• Polarizability: 39.62743 Å^3
• Polar Surface Area: 50.36 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: 3.03
• LOG S: -4.3
• Polar Surface Area: 50.36 Å^2
• Rotatable Bonds: 8