ethyl 1-[(3-{[1-(2-cyclopentylacetyl)piperidin-4-yl]oxy}phenyl)methyl]piperidine-2-carboxylate

• ChemBase ID: 420982
• Molecular Formular: C27H40N2O4
• Molecular Mass: 456.6175
• Monoisotopic Mass: 456.29880777
• SMILES: N1(C(C(=O)OCC)CCCC1)Cc1cc(OC2CCN(C(=O)CC3CCCC3)CC2)ccc1
• Canonical SMILES: CCOC(=O)C1CCCCN1Cc1cccc(c1)OC1CCN(CC1)C(=O)CC1CCCC1
• InChI: InChI=1S/C27H40N2O4/c1-2-32-27(31)25-12-5-6-15-29(25)20-22-10-7-11-24(18-22)33-23-13-16-28(17-14-23)26(30)19-21-8-3-4-9-21/h7,10-11,18,21,23,25H,2-6,8-9,12-17,19-20H2,1H3
• InChIKey: FJNCTGWCPOBEHN-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: ethyl 1-[(3-{[1-(2-cyclopentylacetyl)piperidin-4-yl]oxy}phenyl)methyl]piperidine-2-carboxylate
• IUPAC Traditional name: ethyl 1-[(3-{[1-(2-cyclopentylacetyl)piperidin-4-yl]oxy}phenyl)methyl]piperidine-2-carboxylate
• Synonyms: ethyl 1-(3-{[1-(cyclopentylacetyl)-4-piperidinyl]oxy}benzyl)-2-piperidinecarboxylate

CALCULATED PROPERTIES

JChem

• H Acceptors: 4
• H Donor: 0
• LogD (pH = 5.5): 2.7630641
• LogD (pH = 7.4): 3.844831
• Log P: 3.9112146
• Molar Refractivity: 129.4521 cm^3
• Polarizability: 50.987446 Å^3
• Polar Surface Area: 59.08 Å^2
• Rotatable Bonds: 9
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 5
• H Donor: 0
• Log P: 4.32
• LOG S: -4.94
• Polar Surface Area: 59.08 Å^2
• Rotatable Bonds: 7