(2E)-N-[(1-ethylpyrrolidin-2-yl)methyl]-N-{[1-(2-methoxyethyl)piperidin-4-yl]methyl}-4-methylpent-2-enamide

• ChemBase ID: 862617
• Molecular Formular: C22H41N3O2
• Molecular Mass: 379.57984
• Monoisotopic Mass: 379.31987757
• SMILES: N(C(=O)/C=C/C(C)C)(CC1N(CCC1)CC)CC1CCN(CC1)CCOC
• Canonical SMILES: COCCN1CCC(CC1)CN(C(=O)/C=C/C(C)C)CC1CCCN1CC
• InChI: InChI=1S/C22H41N3O2/c1-5-24-12-6-7-21(24)18-25(22(26)9-8-19(2)3)17-20-10-13-23(14-11-20)15-16-27-4/h8-9,19-21H,5-7,10-18H2,1-4H3/b9-8+
• InChIKey: ADKGLTNAVQDMNV-CMDGGOBGSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: (2E)-N-[(1-ethylpyrrolidin-2-yl)methyl]-N-{[1-(2-methoxyethyl)piperidin-4-yl]methyl}-4-methylpent-2-enamide
• IUPAC Traditional name: (2E)-N-[(1-ethylpyrrolidin-2-yl)methyl]-N-{[1-(2-methoxyethyl)piperidin-4-yl]methyl}-4-methylpent-2-enamide
• Synonyms: (2E)-N-[(1-ethyl-2-pyrrolidinyl)methyl]-N-{[1-(2-methoxyethyl)-4-piperidinyl]methyl}-4-methyl-2-pentenamide

CALCULATED PROPERTIES

JChem

• H Acceptors: 4
• H Donor: 0
• LogD (pH = 5.5): -3.6444628
• LogD (pH = 7.4): -0.318645
• Log P: 2.5730278
• Molar Refractivity: 115.0216 cm^3
• Polarizability: 44.509632 Å^3
• Polar Surface Area: 36.02 Å^2
• Rotatable Bonds: 10
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 4
• H Donor: 0
• Log P: 3.86
• LOG S: -2.02
• Polar Surface Area: 36.02 Å^2
• Rotatable Bonds: 7