ethyl 3-(2-phenylethyl)-1-[1-(pyridin-2-ylmethyl)piperidin-4-yl]piperidine-3-carboxylate

• ChemBase ID: 334038
• Molecular Formular: C27H37N3O2
• Molecular Mass: 435.60158
• Monoisotopic Mass: 435.28857744
• SMILES: C1(C(=O)OCC)(CN(C2CCN(CC2)Cc2ncccc2)CCC1)CCc1ccccc1
• Canonical SMILES: CCOC(=O)C1(CCCN(C1)C1CCN(CC1)Cc1ccccn1)CCc1ccccc1
• InChI: InChI=1S/C27H37N3O2/c1-2-32-26(31)27(16-12-23-9-4-3-5-10-23)15-8-18-30(22-27)25-13-19-29(20-14-25)21-24-11-6-7-17-28-24/h3-7,9-11,17,25H,2,8,12-16,18-22H2,1H3
• InChIKey: RNVSNIUHMQLFNB-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: ethyl 3-(2-phenylethyl)-1-[1-(pyridin-2-ylmethyl)piperidin-4-yl]piperidine-3-carboxylate
• IUPAC Traditional name: ethyl 3-(2-phenylethyl)-1-[1-(pyridin-2-ylmethyl)piperidin-4-yl]piperidine-3-carboxylate
• Synonyms: ethyl 3-(2-phenylethyl)-1'-(2-pyridinylmethyl)-1,4'-bipiperidine-3-carboxylate

CALCULATED PROPERTIES

JChem

• H Acceptors: 4
• H Donor: 0
• LogD (pH = 5.5): 0.124840364
• LogD (pH = 7.4): 1.5025688
• Log P: 4.115924
• Molar Refractivity: 128.9163 cm^3
• Polarizability: 50.8685 Å^3
• Polar Surface Area: 45.67 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: 4.2
• LOG S: -3.92
• Polar Surface Area: 45.67 Å^2
• Rotatable Bonds: 7