ethyl 4-{1-[2-(1-methylpiperidin-4-yl)acetyl]piperidin-3-yl}piperazine-1-carboxylate

• ChemBase ID: 489437
• Molecular Formular: C20H36N4O3
• Molecular Mass: 380.52484
• Monoisotopic Mass: 380.27874103
• SMILES: N1(C(=O)CC2CCN(CC2)C)CC(N2CCN(C(=O)OCC)CC2)CCC1
• Canonical SMILES: CCOC(=O)N1CCN(CC1)C1CCCN(C1)C(=O)CC1CCN(CC1)C
• InChI: InChI=1S/C20H36N4O3/c1-3-27-20(26)23-13-11-22(12-14-23)18-5-4-8-24(16-18)19(25)15-17-6-9-21(2)10-7-17/h17-18H,3-16H2,1-2H3
• InChIKey: SEEVGFNDGWRNKM-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: ethyl 4-{1-[2-(1-methylpiperidin-4-yl)acetyl]piperidin-3-yl}piperazine-1-carboxylate
• IUPAC Traditional name: ethyl 4-{1-[2-(1-methylpiperidin-4-yl)acetyl]piperidin-3-yl}piperazine-1-carboxylate
• Synonyms: ethyl 4-{1-[(1-methyl-4-piperidinyl)acetyl]-3-piperidinyl}-1-piperazinecarboxylate

CALCULATED PROPERTIES

JChem

• H Acceptors: 4
• H Donor: 0
• LogD (pH = 5.5): -3.682755
• LogD (pH = 7.4): -0.84829676
• Log P: 0.6266132
• Molar Refractivity: 106.4845 cm^3
• Polarizability: 41.55312 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: 1.28
• LOG S: -1.62
• Polar Surface Area: 56.33 Å^2
• Rotatable Bonds: 3