1-[3-(3-methylphenyl)piperidin-1-yl]-3-(pyridin-3-yl)propan-1-one

• ChemBase ID: 721506
• Molecular Formular: C20H24N2O
• Molecular Mass: 308.41736
• Monoisotopic Mass: 308.1888634
• SMILES: N1(C(=O)CCc2cnccc2)CC(c2cc(ccc2)C)CCC1
• Canonical SMILES: Cc1cccc(c1)C1CCCN(C1)C(=O)CCc1cccnc1
• InChI: InChI=1S/C20H24N2O/c1-16-5-2-7-18(13-16)19-8-4-12-22(15-19)20(23)10-9-17-6-3-11-21-14-17/h2-3,5-7,11,13-14,19H,4,8-10,12,15H2,1H3
• InChIKey: QADBLSPITOHWBK-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 1-[3-(3-methylphenyl)piperidin-1-yl]-3-(pyridin-3-yl)propan-1-one
• IUPAC Traditional name: 1-[3-(3-methylphenyl)piperidin-1-yl]-3-(pyridin-3-yl)propan-1-one
• Synonyms: 3-{3-[3-(3-methylphenyl)-1-piperidinyl]-3-oxopropyl}pyridine

CALCULATED PROPERTIES

JChem

• H Acceptors: 2
• H Donor: 0
• LogD (pH = 5.5): 3.2489524
• LogD (pH = 7.4): 3.339542
• Log P: 3.3408642
• Molar Refractivity: 93.1751 cm^3
• Polarizability: 36.01674 Å^3
• Polar Surface Area: 33.2 Å^2
• Rotatable Bonds: 4
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 2
• H Donor: 0
• Log P: 3.48
• LOG S: -3.12
• Polar Surface Area: 33.2 Å^2
• Rotatable Bonds: 4