4-{[1-(3-methoxypropanoyl)piperidin-4-yl]oxy}-N-[(5-methylpyrazin-2-yl)methyl]benzamide

• ChemBase ID: 553397
• Molecular Formular: C22H28N4O4
• Molecular Mass: 412.48212
• Monoisotopic Mass: 412.2110554
• SMILES: N1(C(=O)CCOC)CCC(CC1)Oc1ccc(C(=O)NCc2ncc(nc2)C)cc1
• Canonical SMILES: COCCC(=O)N1CCC(CC1)Oc1ccc(cc1)C(=O)NCc1cnc(cn1)C
• InChI: InChI=1S/C22H28N4O4/c1-16-13-24-18(14-23-16)15-25-22(28)17-3-5-19(6-4-17)30-20-7-10-26(11-8-20)21(27)9-12-29-2/h3-6,13-14,20H,7-12,15H2,1-2H3,(H,25,28)
• InChIKey: QTOORFSIKVRMHZ-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 4-{[1-(3-methoxypropanoyl)piperidin-4-yl]oxy}-N-[(5-methylpyrazin-2-yl)methyl]benzamide
• IUPAC Traditional name: 4-{[1-(3-methoxypropanoyl)piperidin-4-yl]oxy}-N-[(5-methylpyrazin-2-yl)methyl]benzamide
• Synonyms: 4-{[1-(3-methoxypropanoyl)-4-piperidinyl]oxy}-N-[(5-methyl-2-pyrazinyl)methyl]benzamide

CALCULATED PROPERTIES

JChem

• Acid pKa: 14.854417
• H Acceptors: 6
• H Donor: 1
• LogD (pH = 5.5): -0.29156247
• LogD (pH = 7.4): -0.29154733
• Log P: -0.29154712
• Molar Refractivity: 111.7395 cm^3
• Polarizability: 43.01975 Å^3
• Polar Surface Area: 93.65 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: 0.26
• LOG S: -4.23
• Polar Surface Area: 93.65 Å^2
• Rotatable Bonds: 7