2-[(1-cyclopentylpiperidin-4-yl)oxy]-5-methoxy-N-[2-(pyrazin-2-yl)ethyl]benzamide

• ChemBase ID: 550084
• Molecular Formular: C24H32N4O3
• Molecular Mass: 424.53588
• Monoisotopic Mass: 424.2474409
• SMILES: c1(c(OC2CCN(CC2)C2CCCC2)ccc(c1)OC)C(=O)NCCc1nccnc1
• Canonical SMILES: COc1ccc(c(c1)C(=O)NCCc1cnccn1)OC1CCN(CC1)C1CCCC1
• InChI: InChI=1S/C24H32N4O3/c1-30-21-6-7-23(31-20-9-14-28(15-10-20)19-4-2-3-5-19)22(16-21)24(29)27-11-8-18-17-25-12-13-26-18/h6-7,12-13,16-17,19-20H,2-5,8-11,14-15H2,1H3,(H,27,29)
• InChIKey: CRGNWPXZCOKJDD-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 2-[(1-cyclopentylpiperidin-4-yl)oxy]-5-methoxy-N-[2-(pyrazin-2-yl)ethyl]benzamide
• IUPAC Traditional name: 2-[(1-cyclopentylpiperidin-4-yl)oxy]-5-methoxy-N-[2-(pyrazin-2-yl)ethyl]benzamide
• Synonyms: 2-[(1-cyclopentyl-4-piperidinyl)oxy]-5-methoxy-N-[2-(2-pyrazinyl)ethyl]benzamide

CALCULATED PROPERTIES

JChem

• Acid pKa: 13.723278
• H Acceptors: 6
• H Donor: 1
• LogD (pH = 5.5): -1.6516498
• LogD (pH = 7.4): -0.3314031
• Log P: 1.7213405
• Molar Refractivity: 119.2998 cm^3
• Polarizability: 46.325443 Å^3
• Polar Surface Area: 76.58 Å^2
• Rotatable Bonds: 8
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 6
• H Donor: 1
• Log P: 1.93
• LOG S: -4.72
• Polar Surface Area: 76.58 Å^2
• Rotatable Bonds: 7