2-{3-[2-(3-methoxyphenyl)ethyl]piperidine-1-carbonyl}pyrazine

• ChemBase ID: 470101
• Molecular Formular: C19H23N3O2
• Molecular Mass: 325.40482
• Monoisotopic Mass: 325.17902699
• SMILES: N1(C(=O)c2nccnc2)CC(CCc2cc(OC)ccc2)CCC1
• Canonical SMILES: COc1cccc(c1)CCC1CCCN(C1)C(=O)c1cnccn1
• InChI: InChI=1S/C19H23N3O2/c1-24-17-6-2-4-15(12-17)7-8-16-5-3-11-22(14-16)19(23)18-13-20-9-10-21-18/h2,4,6,9-10,12-13,16H,3,5,7-8,11,14H2,1H3
• InChIKey: FJJOGCQOFGWLKT-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 2-{3-[2-(3-methoxyphenyl)ethyl]piperidine-1-carbonyl}pyrazine
• IUPAC Traditional name: 2-{3-[2-(3-methoxyphenyl)ethyl]piperidine-1-carbonyl}pyrazine
• Synonyms: 2-({3-[2-(3-methoxyphenyl)ethyl]-1-piperidinyl}carbonyl)pyrazine

CALCULATED PROPERTIES

供应商提供(Chembridge)

• Rotatable Bonds: 4
• H Acceptors: 4
• H Donor: 0
• Log P: 2.13
• LOG S: -3.71
• Polar Surface Area: 55.32 Å^2

JChem

• Lipinski's Rule of Five: true
• H Acceptors: 4
• H Donor: 0
• LogD (pH = 5.5): 2.3023524
• LogD (pH = 7.4): 2.3023527
• Log P: 2.3023527
• Molar Refractivity: 92.6178 cm^3
• Polarizability: 35.573143 Å^3
• Polar Surface Area: 55.32 Å^2
• Rotatable Bonds: 5