2-[3-(dimethylamino)pyrrolidin-1-yl]-1-[4-(4-methoxybenzoyl)piperazin-1-yl]ethan-1-one

• ChemBase ID: 565504
• Molecular Formular: C20H30N4O3
• Molecular Mass: 374.4772
• Monoisotopic Mass: 374.23179084
• SMILES: C(=O)(N1CCN(C(=O)CN2CC(CC2)N(C)C)CC1)c1ccc(cc1)OC
• Canonical SMILES: COc1ccc(cc1)C(=O)N1CCN(CC1)C(=O)CN1CCC(C1)N(C)C
• InChI: InChI=1S/C20H30N4O3/c1-21(2)17-8-9-22(14-17)15-19(25)23-10-12-24(13-11-23)20(26)16-4-6-18(27-3)7-5-16/h4-7,17H,8-15H2,1-3H3
• InChIKey: MBBYEIQXGAUYJZ-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 2-[3-(dimethylamino)pyrrolidin-1-yl]-1-[4-(4-methoxybenzoyl)piperazin-1-yl]ethan-1-one
• IUPAC Traditional name: 2-[3-(dimethylamino)pyrrolidin-1-yl]-1-[4-(4-methoxybenzoyl)piperazin-1-yl]ethanone
• Synonyms: 1-{2-[4-(4-methoxybenzoyl)-1-piperazinyl]-2-oxoethyl}-N,N-dimethyl-3-pyrrolidinamine

CALCULATED PROPERTIES

JChem

• H Acceptors: 5
• H Donor: 0
• LogD (pH = 5.5): -3.2662425
• LogD (pH = 7.4): -1.743428
• Log P: 0.04592577
• Molar Refractivity: 105.729 cm^3
• Polarizability: 40.58726 Å^3
• Polar Surface Area: 56.33 Å^2
• Rotatable Bonds: 5
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 5
• H Donor: 0
• Log P: 0.32
• LOG S: -3.51
• Polar Surface Area: 56.33 Å^2
• Rotatable Bonds: 5