ethyl 4-(1-{2-[methyl(pyridin-4-ylmethyl)amino]acetyl}piperidin-3-yl)piperazine-1-carboxylate

• ChemBase ID: 493806
• Molecular Formular: C21H33N5O3
• Molecular Mass: 403.51842
• Monoisotopic Mass: 403.25833994
• SMILES: N1(C(=O)CN(Cc2ccncc2)C)CC(N2CCN(C(=O)OCC)CC2)CCC1
• Canonical SMILES: CCOC(=O)N1CCN(CC1)C1CCCN(C1)C(=O)CN(Cc1ccncc1)C
• InChI: InChI=1S/C21H33N5O3/c1-3-29-21(28)25-13-11-24(12-14-25)19-5-4-10-26(16-19)20(27)17-23(2)15-18-6-8-22-9-7-18/h6-9,19H,3-5,10-17H2,1-2H3
• InChIKey: SJBRTOCODWDTQP-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: ethyl 4-(1-{2-[methyl(pyridin-4-ylmethyl)amino]acetyl}piperidin-3-yl)piperazine-1-carboxylate
• IUPAC Traditional name: ethyl 4-(1-{2-[methyl(pyridin-4-ylmethyl)amino]acetyl}piperidin-3-yl)piperazine-1-carboxylate
• Synonyms: ethyl 4-{1-[N-methyl-N-(4-pyridinylmethyl)glycyl]-3-piperidinyl}-1-piperazinecarboxylate

CALCULATED PROPERTIES

JChem

• H Acceptors: 5
• H Donor: 0
• LogD (pH = 5.5): -1.9964868
• LogD (pH = 7.4): 0.17166796
• Log P: 0.34968504
• Molar Refractivity: 112.0678 cm^3
• Polarizability: 43.607548 Å^3
• Polar Surface Area: 69.22 Å^2
• Rotatable Bonds: 7
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 6
• H Donor: 0
• Log P: 1.82
• LOG S: -0.75
• Polar Surface Area: 69.22 Å^2
• Rotatable Bonds: 5