2-(diethylamino)-N-[(1-ethylpyrrolidin-2-yl)methyl]-N-{[1-(2-methoxyethyl)piperidin-4-yl]methyl}acetamide

• ChemBase ID: 368569
• Molecular Formular: C22H44N4O2
• Molecular Mass: 396.61036
• Monoisotopic Mass: 396.34642667
• SMILES: N(C(=O)CN(CC)CC)(CC1N(CCC1)CC)CC1CCN(CC1)CCOC
• Canonical SMILES: COCCN1CCC(CC1)CN(C(=O)CN(CC)CC)CC1CCCN1CC
• InChI: InChI=1S/C22H44N4O2/c1-5-23(6-2)19-22(27)26(18-21-9-8-12-25(21)7-3)17-20-10-13-24(14-11-20)15-16-28-4/h20-21H,5-19H2,1-4H3
• InChIKey: NKKBOEUNWHPOKL-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 2-(diethylamino)-N-[(1-ethylpyrrolidin-2-yl)methyl]-N-{[1-(2-methoxyethyl)piperidin-4-yl]methyl}acetamide
• IUPAC Traditional name: 2-(diethylamino)-N-[(1-ethylpyrrolidin-2-yl)methyl]-N-{[1-(2-methoxyethyl)piperidin-4-yl]methyl}acetamide
• Synonyms: N~2~,N~2~-diethyl-N~1~-[(1-ethyl-2-pyrrolidinyl)methyl]-N~1~-{[1-(2-methoxyethyl)-4-piperidinyl]methyl}glycinamide

CALCULATED PROPERTIES

JChem

• H Acceptors: 5
• H Donor: 0
• LogD (pH = 5.5): -7.0952067
• LogD (pH = 7.4): -2.0394554
• Log P: 1.3036265
• Molar Refractivity: 118.477 cm^3
• Polarizability: 46.274574 Å^3
• Polar Surface Area: 39.26 Å^2
• Rotatable Bonds: 12
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 5
• H Donor: 0
• Log P: 3.17
• LOG S: 0.65
• Polar Surface Area: 39.26 Å^2
• Rotatable Bonds: 7