1-[3-(2-phenylethyl)piperidin-1-yl]-3-(pyridin-4-yl)propan-1-one

• ChemBase ID: 538400
• Molecular Formular: C21H26N2O
• Molecular Mass: 322.44394
• Monoisotopic Mass: 322.20451346
• SMILES: N1(C(=O)CCc2ccncc2)CC(CCc2ccccc2)CCC1
• Canonical SMILES: O=C(N1CCCC(C1)CCc1ccccc1)CCc1ccncc1
• InChI: InChI=1S/C21H26N2O/c24-21(11-10-19-12-14-22-15-13-19)23-16-4-7-20(17-23)9-8-18-5-2-1-3-6-18/h1-3,5-6,12-15,20H,4,7-11,16-17H2
• InChIKey: ATSDJSHESAPINC-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 1-[3-(2-phenylethyl)piperidin-1-yl]-3-(pyridin-4-yl)propan-1-one
• IUPAC Traditional name: 1-[3-(2-phenylethyl)piperidin-1-yl]-3-(pyridin-4-yl)propan-1-one
• Synonyms: 4-{3-oxo-3-[3-(2-phenylethyl)-1-piperidinyl]propyl}pyridine

CALCULATED PROPERTIES

JChem

• H Acceptors: 2
• H Donor: 0
• LogD (pH = 5.5): 3.6000142
• LogD (pH = 7.4): 3.7148392
• Log P: 3.7165802
• Molar Refractivity: 97.3359 cm^3
• Polarizability: 37.864384 Å^3
• Polar Surface Area: 33.2 Å^2
• Rotatable Bonds: 6
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 2
• H Donor: 0
• Log P: 3.05
• LOG S: -4.57
• Polar Surface Area: 33.2 Å^2
• Rotatable Bonds: 6