methyl 3-[({2-[4-(pyridin-2-yl)piperazin-1-yl]pyridin-3-yl}methyl)carbamoyl]propanoate

• ChemBase ID: 323340
• Molecular Formular: C20H25N5O3
• Molecular Mass: 383.4442
• Monoisotopic Mass: 383.19573969
• SMILES: c1(N2CCN(c3ncccc3)CC2)c(CNC(=O)CCC(=O)OC)cccn1
• Canonical SMILES: COC(=O)CCC(=O)NCc1cccnc1N1CCN(CC1)c1ccccn1
• InChI: InChI=1S/C20H25N5O3/c1-28-19(27)8-7-18(26)23-15-16-5-4-10-22-20(16)25-13-11-24(12-14-25)17-6-2-3-9-21-17/h2-6,9-10H,7-8,11-15H2,1H3,(H,23,26)
• InChIKey: APXNLCQZTDXSHL-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: methyl 3-[({2-[4-(pyridin-2-yl)piperazin-1-yl]pyridin-3-yl}methyl)carbamoyl]propanoate
• IUPAC Traditional name: methyl 3-[({2-[4-(pyridin-2-yl)piperazin-1-yl]pyridin-3-yl}methyl)carbamoyl]propanoate
• Synonyms: methyl 4-oxo-4-[({2-[4-(2-pyridinyl)-1-piperazinyl]-3-pyridinyl}methyl)amino]butanoate

CALCULATED PROPERTIES

JChem

• Acid pKa: 15.064362
• H Acceptors: 6
• H Donor: 1
• LogD (pH = 5.5): -0.05833661
• LogD (pH = 7.4): 1.4235156
• Log P: 1.4884715
• Molar Refractivity: 106.928 cm^3
• Polarizability: 40.08655 Å^3
• Polar Surface Area: 87.66 Å^2
• Rotatable Bonds: 8
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 5
• H Donor: 1
• Log P: 1.01
• LOG S: -4.83
• Polar Surface Area: 87.66 Å^2
• Rotatable Bonds: 7