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

• ChemBase ID: 671102
• Molecular Formular: C28H37N3O2
• Molecular Mass: 447.61228
• Monoisotopic Mass: 447.28857744
• SMILES: C1(C(=O)OCC)(CN(C2CCN(Cc3cnccc3)CC2)CCC1)C/C=C/c1ccccc1
• Canonical SMILES: CCOC(=O)C1(CCCN(C1)C1CCN(CC1)Cc1cccnc1)C/C=C/c1ccccc1
• InChI: InChI=1S/C28H37N3O2/c1-2-33-27(32)28(15-6-11-24-9-4-3-5-10-24)16-8-18-31(23-28)26-13-19-30(20-14-26)22-25-12-7-17-29-21-25/h3-7,9-12,17,21,26H,2,8,13-16,18-20,22-23H2,1H3/b11-6+
• InChIKey: GTQPSQQYDXYJFH-IZZDOVSWSA-N

NAMES AND DATABASE IDS

Names

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

CALCULATED PROPERTIES

JChem

• H Acceptors: 4
• H Donor: 0
• LogD (pH = 5.5): -0.41363558
• LogD (pH = 7.4): 1.4730407
• Log P: 4.199799
• Molar Refractivity: 135.1561 cm^3
• Polarizability: 52.55133 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: 4.43
• LOG S: -3.59
• Polar Surface Area: 45.67 Å^2
• Rotatable Bonds: 7