2-[(1-cyclopropanecarbonylpiperidin-4-yl)oxy]-5-methoxy-N-[(5-methylpyrazin-2-yl)methyl]benzamide

• ChemBase编号: 532652
• 分子式: C23H28N4O4
• 平均质量: 424.49282
• 单一同位素质量: 424.2110554
• SMILES: c1(C(=O)NCc2ncc(nc2)C)c(OC2CCN(C(=O)C3CC3)CC2)ccc(c1)OC
• Canonical SMILES: COc1ccc(c(c1)C(=O)NCc1cnc(cn1)C)OC1CCN(CC1)C(=O)C1CC1
• InChI: InChI=1S/C23H28N4O4/c1-15-12-25-17(13-24-15)14-26-22(28)20-11-19(30-2)5-6-21(20)31-18-7-9-27(10-8-18)23(29)16-3-4-16/h5-6,11-13,16,18H,3-4,7-10,14H2,1-2H3,(H,26,28)
• InChIKey: ZBBANEGKFRUSIX-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• 极化性: 44.12145 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: 13.530406
• 质子受体: 6
• 质子供体: 1
• LogD (pH = 5.5): 0.26767126
• LogD (pH = 7.4): 0.2676862
• Log P: 0.26768667
• 摩尔折射率: 114.4491 cm^3

Provided by Chembridge

• 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
• Log P: 0.04
• LOG S: -4.72