N-ethyl-N-({1-[2-(3-methoxyphenyl)ethyl]piperidin-3-yl}methyl)-2-(2-oxopyrrolidin-1-yl)acetamide

• ChemBase ID: 571614
• Molecular Formular: C23H35N3O3
• Molecular Mass: 401.5423
• Monoisotopic Mass: 401.267842
• SMILES: N1(C(=O)CCC1)CC(=O)N(CC1CN(CCc2cc(OC)ccc2)CCC1)CC
• Canonical SMILES: CCN(C(=O)CN1CCCC1=O)CC1CCCN(C1)CCc1cccc(c1)OC
• InChI: InChI=1S/C23H35N3O3/c1-3-25(23(28)18-26-13-6-10-22(26)27)17-20-8-5-12-24(16-20)14-11-19-7-4-9-21(15-19)29-2/h4,7,9,15,20H,3,5-6,8,10-14,16-18H2,1-2H3
• InChIKey: GNVFGZSUNAYYDC-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: N-ethyl-N-({1-[2-(3-methoxyphenyl)ethyl]piperidin-3-yl}methyl)-2-(2-oxopyrrolidin-1-yl)acetamide
• IUPAC Traditional name: N-ethyl-N-({1-[2-(3-methoxyphenyl)ethyl]piperidin-3-yl}methyl)-2-(2-oxopyrrolidin-1-yl)acetamide
• Synonyms: N-ethyl-N-({1-[2-(3-methoxyphenyl)ethyl]-3-piperidinyl}methyl)-2-(2-oxo-1-pyrrolidinyl)acetamide

CALCULATED PROPERTIES

JChem

• Acid pKa: 19.478855
• H Acceptors: 4
• H Donor: 0
• LogD (pH = 5.5): -1.6436496
• LogD (pH = 7.4): -0.0063047507
• Log P: 1.5036942
• Molar Refractivity: 115.6045 cm^3
• Polarizability: 44.719547 Å^3
• Polar Surface Area: 53.09 Å^2
• Rotatable Bonds: 9
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 4
• H Donor: 0
• Log P: 2.57
• LOG S: -1.21
• Polar Surface Area: 53.09 Å^2
• Rotatable Bonds: 7