1-(2-methoxyethyl)-4-[3-(pyrrolidin-1-ylmethyl)piperidine-1-carbonyl]pyrrolidin-2-one

• ChemBase ID: 694695
• Molecular Formular: C18H31N3O3
• Molecular Mass: 337.45704
• Monoisotopic Mass: 337.23654187
• SMILES: C1(C(=O)N2CC(CN3CCCC3)CCC2)CN(C(=O)C1)CCOC
• Canonical SMILES: COCCN1CC(CC1=O)C(=O)N1CCCC(C1)CN1CCCC1
• InChI: InChI=1S/C18H31N3O3/c1-24-10-9-20-14-16(11-17(20)22)18(23)21-8-4-5-15(13-21)12-19-6-2-3-7-19/h15-16H,2-14H2,1H3
• InChIKey: DKCBBWTZBGOHBM-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 1-(2-methoxyethyl)-4-[3-(pyrrolidin-1-ylmethyl)piperidine-1-carbonyl]pyrrolidin-2-one
• IUPAC Traditional name: 1-(2-methoxyethyl)-4-[3-(pyrrolidin-1-ylmethyl)piperidine-1-carbonyl]pyrrolidin-2-one
• Synonyms: 1-(2-methoxyethyl)-4-{[3-(1-pyrrolidinylmethyl)-1-piperidinyl]carbonyl}-2-pyrrolidinone

CALCULATED PROPERTIES

JChem

• H Acceptors: 4
• H Donor: 0
• LogD (pH = 5.5): -3.8790708
• LogD (pH = 7.4): -2.7705414
• Log P: -0.4490862
• Molar Refractivity: 93.6109 cm^3
• Polarizability: 36.349434 Å^3
• Polar Surface Area: 53.09 Å^2
• Rotatable Bonds: 6
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 4
• H Donor: 0
• Log P: 1.54
• LOG S: 0.51
• Polar Surface Area: 53.09 Å^2
• Rotatable Bonds: 5