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

• ChemBase ID: 843173
• Molecular Formular: C23H34FN3O2
• Molecular Mass: 403.5333632
• Monoisotopic Mass: 403.26350556
• SMILES: N1(C(=O)CCC1)CCC(=O)N(CC1CN(CCc2cc(F)ccc2)CCC1)CC
• Canonical SMILES: CCN(C(=O)CCN1CCCC1=O)CC1CCCN(C1)CCc1cccc(c1)F
• InChI: InChI=1S/C23H34FN3O2/c1-2-26(23(29)11-15-27-13-5-9-22(27)28)18-20-7-4-12-25(17-20)14-10-19-6-3-8-21(24)16-19/h3,6,8,16,20H,2,4-5,7,9-15,17-18H2,1H3
• InChIKey: DNEXSHTYGNPOBR-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

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

CALCULATED PROPERTIES

JChem

• H Acceptors: 3
• H Donor: 0
• LogD (pH = 5.5): -0.9333101
• LogD (pH = 7.4): 0.79129624
• Log P: 2.0410802
• Molar Refractivity: 114.0571 cm^3
• Polarizability: 43.702877 Å^3
• Polar Surface Area: 43.86 Å^2
• Rotatable Bonds: 9
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 3
• H Donor: 0
• Log P: 2.77
• LOG S: -2.21
• Polar Surface Area: 43.86 Å^2
• Rotatable Bonds: 8