ethyl 4-[4-(4-{[2-(piperidin-1-yl)ethyl]amino}piperidin-1-yl)benzoyl]piperazine-1-carboxylate

• ChemBase ID: 374888
• Molecular Formular: C26H41N5O3
• Molecular Mass: 471.63544
• Monoisotopic Mass: 471.3209402
• SMILES: C(=O)(N1CCN(C(=O)OCC)CC1)c1ccc(N2CCC(CC2)NCCN2CCCCC2)cc1
• Canonical SMILES: CCOC(=O)N1CCN(CC1)C(=O)c1ccc(cc1)N1CCC(CC1)NCCN1CCCCC1
• InChI: InChI=1S/C26H41N5O3/c1-2-34-26(33)31-20-18-30(19-21-31)25(32)22-6-8-24(9-7-22)29-15-10-23(11-16-29)27-12-17-28-13-4-3-5-14-28/h6-9,23,27H,2-5,10-21H2,1H3
• InChIKey: TUBMOBVFZHXRSC-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: ethyl 4-[4-(4-{[2-(piperidin-1-yl)ethyl]amino}piperidin-1-yl)benzoyl]piperazine-1-carboxylate
• IUPAC Traditional name: ethyl 4-[4-(4-{[2-(piperidin-1-yl)ethyl]amino}piperidin-1-yl)benzoyl]piperazine-1-carboxylate
• Synonyms: ethyl 4-[4-(4-{[2-(1-piperidinyl)ethyl]amino}-1-piperidinyl)benzoyl]-1-piperazinecarboxylate

CALCULATED PROPERTIES

JChem

• H Acceptors: 5
• H Donor: 1
• LogD (pH = 5.5): -2.4205387
• LogD (pH = 7.4): -0.6478333
• Log P: 1.942164
• Molar Refractivity: 136.3694 cm^3
• Polarizability: 52.05933 Å^3
• Polar Surface Area: 68.36 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: 3.55
• LOG S: -4.86
• Polar Surface Area: 68.36 Å^2
• Rotatable Bonds: 6