4-(piperidin-3-yl)-N-[2-(pyrazin-2-yl)ethyl]benzamide

• ChemBase ID: 447653
• Molecular Formular: C18H22N4O
• Molecular Mass: 310.39348
• Monoisotopic Mass: 310.17936134
• SMILES: C(=O)(c1ccc(cc1)C1CNCCC1)NCCc1nccnc1
• Canonical SMILES: O=C(c1ccc(cc1)C1CCCNC1)NCCc1cnccn1
• InChI: InChI=1S/C18H22N4O/c23-18(22-9-7-17-13-20-10-11-21-17)15-5-3-14(4-6-15)16-2-1-8-19-12-16/h3-6,10-11,13,16,19H,1-2,7-9,12H2,(H,22,23)
• InChIKey: REWJHLCDOLYWLQ-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 4-(piperidin-3-yl)-N-[2-(pyrazin-2-yl)ethyl]benzamide
• IUPAC Traditional name: 4-(piperidin-3-yl)-N-[2-(pyrazin-2-yl)ethyl]benzamide
• Synonyms: 4-piperidin-3-yl-N-(2-pyrazin-2-ylethyl)benzamide

CALCULATED PROPERTIES

供应商提供(Chembridge)

• H Donor: 2
• Log P: 0.71
• LOG S: -2.07
• Polar Surface Area: 66.91 Å^2
• Rotatable Bonds: 5
• H Acceptors: 4

JChem

• LogD (pH = 5.5): -2.380196
• LogD (pH = 7.4): -1.6688889
• Log P: 0.8381937
• Molar Refractivity: 89.8531 cm^3
• Polarizability: 34.567974 Å^3
• Polar Surface Area: 66.91 Å^2
• Rotatable Bonds: 5
• Lipinski's Rule of Five: true
• Acid pKa: 15.13302
• H Acceptors: 4
• H Donor: 2