ethyl 4-[1-(3-cyclopentylpropyl)piperidin-3-yl]piperazine-1-carboxylate

• ChemBase ID: 653768
• Molecular Formular: C20H37N3O2
• Molecular Mass: 351.52668
• Monoisotopic Mass: 351.28857744
• SMILES: N1(C(=O)OCC)CCN(C2CN(CCCC3CCCC3)CCC2)CC1
• Canonical SMILES: CCOC(=O)N1CCN(CC1)C1CCCN(C1)CCCC1CCCC1
• InChI: InChI=1S/C20H37N3O2/c1-2-25-20(24)23-15-13-22(14-16-23)19-10-6-12-21(17-19)11-5-9-18-7-3-4-8-18/h18-19H,2-17H2,1H3
• InChIKey: QRNYONXJRQYDEH-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: ethyl 4-[1-(3-cyclopentylpropyl)piperidin-3-yl]piperazine-1-carboxylate
• IUPAC Traditional name: ethyl 4-[1-(3-cyclopentylpropyl)piperidin-3-yl]piperazine-1-carboxylate
• Synonyms: ethyl 4-[1-(3-cyclopentylpropyl)-3-piperidinyl]-1-piperazinecarboxylate

CALCULATED PROPERTIES

JChem

• H Acceptors: 3
• H Donor: 0
• LogD (pH = 5.5): -0.25778386
• LogD (pH = 7.4): 0.84641683
• Log P: 3.2053897
• Molar Refractivity: 102.3349 cm^3
• Polarizability: 40.332287 Å^3
• Polar Surface Area: 36.02 Å^2
• Rotatable Bonds: 7
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 4
• H Donor: 0
• Log P: 4.26
• LOG S: -3.39
• Polar Surface Area: 36.02 Å^2
• Rotatable Bonds: 5