ethyl 4-(3-phenylpropyl)-1-[2-(pyridin-3-yl)acetyl]piperidine-4-carboxylate

• ChemBase ID: 346146
• Molecular Formular: C24H30N2O3
• Molecular Mass: 394.5066
• Monoisotopic Mass: 394.22564283
• SMILES: N1(C(=O)Cc2cnccc2)CCC(C(=O)OCC)(CC1)CCCc1ccccc1
• Canonical SMILES: CCOC(=O)C1(CCCc2ccccc2)CCN(CC1)C(=O)Cc1cccnc1
• InChI: InChI=1S/C24H30N2O3/c1-2-29-23(28)24(12-6-10-20-8-4-3-5-9-20)13-16-26(17-14-24)22(27)18-21-11-7-15-25-19-21/h3-5,7-9,11,15,19H,2,6,10,12-14,16-18H2,1H3
• InChIKey: UMEMLQWJUVMANE-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: ethyl 4-(3-phenylpropyl)-1-[2-(pyridin-3-yl)acetyl]piperidine-4-carboxylate
• IUPAC Traditional name: ethyl 4-(3-phenylpropyl)-1-[2-(pyridin-3-yl)acetyl]piperidine-4-carboxylate
• Synonyms: ethyl 4-(3-phenylpropyl)-1-(3-pyridinylacetyl)-4-piperidinecarboxylate

CALCULATED PROPERTIES

JChem

• H Acceptors: 3
• H Donor: 0
• LogD (pH = 5.5): 3.5520341
• LogD (pH = 7.4): 3.6319213
• Log P: 3.633068
• Molar Refractivity: 113.1229 cm^3
• Polarizability: 44.129795 Å^3
• Polar Surface Area: 59.5 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: 4.61
• LOG S: -5.03
• Polar Surface Area: 59.5 Å^2
• Rotatable Bonds: 7