ethyl 4-(3-phenylpropyl)-1-(pyridin-2-ylmethyl)piperidine-4-carboxylate

• ChemBase ID: 474935
• Molecular Formular: C23H30N2O2
• Molecular Mass: 366.4965
• Monoisotopic Mass: 366.23072821
• SMILES: C1(C(=O)OCC)(CCN(Cc2ncccc2)CC1)CCCc1ccccc1
• Canonical SMILES: CCOC(=O)C1(CCCc2ccccc2)CCN(CC1)Cc1ccccn1
• InChI: InChI=1S/C23H30N2O2/c1-2-27-22(26)23(13-8-11-20-9-4-3-5-10-20)14-17-25(18-15-23)19-21-12-6-7-16-24-21/h3-7,9-10,12,16H,2,8,11,13-15,17-19H2,1H3
• InChIKey: NBXDZNGKUKGCQX-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: ethyl 4-(3-phenylpropyl)-1-(pyridin-2-ylmethyl)piperidine-4-carboxylate
• IUPAC Traditional name: ethyl 4-(3-phenylpropyl)-1-(pyridin-2-ylmethyl)piperidine-4-carboxylate
• Synonyms: ethyl 4-(3-phenylpropyl)-1-(2-pyridinylmethyl)-4-piperidinecarboxylate

CALCULATED PROPERTIES

JChem

• H Acceptors: 3
• H Donor: 0
• LogD (pH = 5.5): 2.8012981
• LogD (pH = 7.4): 4.2110205
• Log P: 4.377779
• Molar Refractivity: 108.2202 cm^3
• Polarizability: 42.622963 Å^3
• Polar Surface Area: 42.43 Å^2
• Rotatable Bonds: 9
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 4
• H Donor: 0
• Log P: 4.05
• LOG S: -4.17
• Polar Surface Area: 42.43 Å^2
• Rotatable Bonds: 7