dimethyl({5-[2-(pyrrolidine-1-carbonyl)piperazine-1-carbonyl]furan-2-yl}methyl)amine

• ChemBase ID: 483652
• Molecular Formular: C17H26N4O3
• Molecular Mass: 334.41334
• Monoisotopic Mass: 334.20049071
• SMILES: N1(C(C(=O)N2CCCC2)CNCC1)C(=O)c1oc(cc1)CN(C)C
• Canonical SMILES: CN(Cc1ccc(o1)C(=O)N1CCNCC1C(=O)N1CCCC1)C
• InChI: InChI=1S/C17H26N4O3/c1-19(2)12-13-5-6-15(24-13)17(23)21-10-7-18-11-14(21)16(22)20-8-3-4-9-20/h5-6,14,18H,3-4,7-12H2,1-2H3
• InChIKey: SJBMDVJCQJTYHX-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: dimethyl({5-[2-(pyrrolidine-1-carbonyl)piperazine-1-carbonyl]furan-2-yl}methyl)amine
• IUPAC Traditional name: dimethyl({5-[2-(pyrrolidine-1-carbonyl)piperazine-1-carbonyl]furan-2-yl}methyl)amine
• Synonyms: N,N-dimethyl-1-(5-{[2-(1-pyrrolidinylcarbonyl)-1-piperazinyl]carbonyl}-2-furyl)methanamine

CALCULATED PROPERTIES

JChem

• Acid pKa: 16.836496
• H Acceptors: 4
• H Donor: 1
• LogD (pH = 5.5): -4.228881
• LogD (pH = 7.4): -1.1626482
• Log P: -0.606899
• Molar Refractivity: 91.4828 cm^3
• Polarizability: 34.96476 Å^3
• Polar Surface Area: 69.03 Å^2
• Rotatable Bonds: 4
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 5
• H Donor: 1
• Log P: -0.25
• LOG S: -2.73
• Polar Surface Area: 69.03 Å^2
• Rotatable Bonds: 4