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

• ChemBase ID: 832787
• Molecular Formular: C17H26N2O2
• Molecular Mass: 290.40054
• Monoisotopic Mass: 290.19942808
• SMILES: N1(C(=O)CCc2ccncc2)CC(CCC1)CCCOC
• Canonical SMILES: COCCCC1CCCN(C1)C(=O)CCc1ccncc1
• InChI: InChI=1S/C17H26N2O2/c1-21-13-3-5-16-4-2-12-19(14-16)17(20)7-6-15-8-10-18-11-9-15/h8-11,16H,2-7,12-14H2,1H3
• InChIKey: GNMKJSDWXPDQBM-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 1-[3-(3-methoxypropyl)piperidin-1-yl]-3-(pyridin-4-yl)propan-1-one
• IUPAC Traditional name: 1-[3-(3-methoxypropyl)piperidin-1-yl]-3-(pyridin-4-yl)propan-1-one
• Synonyms: 4-{3-[3-(3-methoxypropyl)-1-piperidinyl]-3-oxopropyl}pyridine

CALCULATED PROPERTIES

JChem

• H Acceptors: 3
• H Donor: 0
• LogD (pH = 5.5): 1.6726582
• LogD (pH = 7.4): 1.7874831
• Log P: 1.789224
• Molar Refractivity: 83.9208 cm^3
• Polarizability: 32.69656 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: 1.65
• LOG S: -1.43
• Polar Surface Area: 42.43 Å^2
• Rotatable Bonds: 7