2-(3-methoxypropyl)-1-[2-(pyrrolidin-1-yl)benzoyl]piperidine

• ChemBase ID: 527577
• Molecular Formular: C20H30N2O2
• Molecular Mass: 330.4644
• Monoisotopic Mass: 330.23072821
• SMILES: C(=O)(c1c(N2CCCC2)cccc1)N1C(CCCOC)CCCC1
• Canonical SMILES: COCCCC1CCCCN1C(=O)c1ccccc1N1CCCC1
• InChI: InChI=1S/C20H30N2O2/c1-24-16-8-10-17-9-4-5-15-22(17)20(23)18-11-2-3-12-19(18)21-13-6-7-14-21/h2-3,11-12,17H,4-10,13-16H2,1H3
• InChIKey: NYLWKTAZMISGFY-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 2-(3-methoxypropyl)-1-[2-(pyrrolidin-1-yl)benzoyl]piperidine
• IUPAC Traditional name: 2-(3-methoxypropyl)-1-[2-(pyrrolidin-1-yl)benzoyl]piperidine
• Synonyms: 2-(3-methoxypropyl)-1-[2-(1-pyrrolidinyl)benzoyl]piperidine

CALCULATED PROPERTIES

JChem

• H Acceptors: 3
• H Donor: 0
• LogD (pH = 5.5): 3.2250838
• LogD (pH = 7.4): 3.2255538
• Log P: 3.2255597
• Molar Refractivity: 99.2651 cm^3
• Polarizability: 37.473732 Å^3
• Polar Surface Area: 32.78 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: 1.8
• LOG S: -3.15
• Polar Surface Area: 32.78 Å^2
• Rotatable Bonds: 6