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

• ChemBase编号: 437107
• 分子式: C21H26N4O4
• 平均质量: 398.45554
• 单一同位素质量: 398.19540533
• SMILES: N1(C(=O)COC)CCC(CC1)Oc1ccc(C(=O)NCc2ncc(nc2)C)cc1
• Canonical SMILES: COCC(=O)N1CCC(CC1)Oc1ccc(cc1)C(=O)NCc1cnc(cn1)C
• InChI: InChI=1S/C21H26N4O4/c1-15-11-23-17(12-22-15)13-24-21(27)16-3-5-18(6-4-16)29-19-7-9-25(10-8-19)20(26)14-28-2/h3-6,11-12,19H,7-10,13-14H2,1-2H3,(H,24,27)
• InChIKey: WQPGIUFZOXAEGG-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 4-{[1-(2-methoxyacetyl)piperidin-4-yl]oxy}-N-[(5-methylpyrazin-2-yl)methyl]benzamide
• IUPAC传统名: 4-{[1-(2-methoxyacetyl)piperidin-4-yl]oxy}-N-[(5-methylpyrazin-2-yl)methyl]benzamide
• 别名: 4-{[1-(methoxyacetyl)-4-piperidinyl]oxy}-N-[(5-methyl-2-pyrazinyl)methyl]benzamide

理论计算性质

JChem

• LogD (pH = 5.5): -0.5285751
• LogD (pH = 7.4): -0.52856004
• Log P: -0.52855986
• 摩尔折射率: 107.0401 cm^3
• 极化性: 41.184883 Å^3
• 极化表面积: 93.65 Å^2
• 可自由旋转的化学键: 7
• 里宾斯基五规则: true
• Acid pKa: 14.854412
• 质子受体: 6
• 质子供体: 1

Provided by Chembridge

• Log P: 0.06
• LOG S: -3.62
• 极化表面积: 93.65 Å^2
• 可自由旋转的化学键: 6
• 质子受体: 6
• 质子供体: 1