ethyl 1-(2-methoxypyridine-3-carbonyl)-3-[(2E)-3-phenylprop-2-en-1-yl]piperidine-3-carboxylate

• ChemBase ID: 362550
• Molecular Formular: C24H28N2O4
• Molecular Mass: 408.49012
• Monoisotopic Mass: 408.20490739
• SMILES: C(=O)(N1CC(C(=O)OCC)(C/C=C/c2ccccc2)CCC1)c1c(nccc1)OC
• Canonical SMILES: CCOC(=O)C1(CCCN(C1)C(=O)c1cccnc1OC)C/C=C/c1ccccc1
• InChI: InChI=1S/C24H28N2O4/c1-3-30-23(28)24(14-7-12-19-10-5-4-6-11-19)15-9-17-26(18-24)22(27)20-13-8-16-25-21(20)29-2/h4-8,10-13,16H,3,9,14-15,17-18H2,1-2H3/b12-7+
• InChIKey: NVCYEENAMGANJG-KPKJPENVSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: ethyl 1-(2-methoxypyridine-3-carbonyl)-3-[(2E)-3-phenylprop-2-en-1-yl]piperidine-3-carboxylate
• IUPAC Traditional name: ethyl 1-(2-methoxypyridine-3-carbonyl)-3-[(2E)-3-phenylprop-2-en-1-yl]piperidine-3-carboxylate
• Synonyms: ethyl 1-[(2-methoxy-3-pyridinyl)carbonyl]-3-[(2E)-3-phenyl-2-propen-1-yl]-3-piperidinecarboxylate

CALCULATED PROPERTIES

JChem

• H Acceptors: 4
• H Donor: 0
• LogD (pH = 5.5): 3.966311
• LogD (pH = 7.4): 3.966374
• Log P: 3.9663749
• Molar Refractivity: 116.8108 cm^3
• Polarizability: 44.50795 Å^3
• Polar Surface Area: 68.73 Å^2
• Rotatable Bonds: 8
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 5
• H Donor: 0
• Log P: 4.53
• LOG S: -4.63
• Polar Surface Area: 68.73 Å^2
• Rotatable Bonds: 5