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

• ChemBase ID: 673456
• Molecular Formular: C17H26N2O2
• Molecular Mass: 290.40054
• Monoisotopic Mass: 290.19942808
• SMILES: N1(C(=O)CCc2ncccc2)C(CCCOC)CCCC1
• Canonical SMILES: COCCCC1CCCCN1C(=O)CCc1ccccn1
• InChI: InChI=1S/C17H26N2O2/c1-21-14-6-9-16-8-3-5-13-19(16)17(20)11-10-15-7-2-4-12-18-15/h2,4,7,12,16H,3,5-6,8-11,13-14H2,1H3
• InChIKey: QRGFKXCRTSILHO-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 1-[2-(3-methoxypropyl)piperidin-1-yl]-3-(pyridin-2-yl)propan-1-one
• IUPAC Traditional name: 1-[2-(3-methoxypropyl)piperidin-1-yl]-3-(pyridin-2-yl)propan-1-one
• Synonyms: 2-{3-[2-(3-methoxypropyl)-1-piperidinyl]-3-oxopropyl}pyridine

CALCULATED PROPERTIES

JChem

• H Acceptors: 3
• H Donor: 0
• LogD (pH = 5.5): 1.7465363
• LogD (pH = 7.4): 1.7920808
• Log P: 1.7926959
• Molar Refractivity: 83.3672 cm^3
• Polarizability: 32.697193 Å^3
• Polar Surface Area: 42.43 Å^2
• Rotatable Bonds: 7
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 3
• H Donor: 0
• Log P: 1.82
• LOG S: -1.57
• Polar Surface Area: 42.43 Å^2
• Rotatable Bonds: 7