3-[(1-cyclopropanecarbonylpiperidin-4-yl)oxy]-N-[(5-methylpyrazin-2-yl)methyl]benzamide

• ChemBase编号: 403509
• 分子式: C22H26N4O3
• 平均质量: 394.46684
• 单一同位素质量: 394.20049071
• SMILES: C(=O)(N1CCC(Oc2cc(C(=O)NCc3ncc(nc3)C)ccc2)CC1)C1CC1
• Canonical SMILES: Cc1ncc(nc1)CNC(=O)c1cccc(c1)OC1CCN(CC1)C(=O)C1CC1
• InChI: InChI=1S/C22H26N4O3/c1-15-12-24-18(13-23-15)14-25-21(27)17-3-2-4-20(11-17)29-19-7-9-26(10-8-19)22(28)16-5-6-16/h2-4,11-13,16,19H,5-10,14H2,1H3,(H,25,27)
• InChIKey: XFBGJEMNFSAYSA-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 3-[(1-cyclopropanecarbonylpiperidin-4-yl)oxy]-N-[(5-methylpyrazin-2-yl)methyl]benzamide
• IUPAC传统名: 3-[(1-cyclopropanecarbonylpiperidin-4-yl)oxy]-N-[(5-methylpyrazin-2-yl)methyl]benzamide
• 别名: 3-{[1-(cyclopropylcarbonyl)-4-piperidinyl]oxy}-N-[(5-methyl-2-pyrazinyl)methyl]benzamide

理论计算性质

JChem

• Acid pKa: 14.393146
• 质子受体: 5
• 质子供体: 1
• LogD (pH = 5.5): 0.42534247
• LogD (pH = 7.4): 0.4253577
• Log P: 0.4253579
• 摩尔折射率: 107.9859 cm^3
• 极化性: 41.584843 Å^3
• 极化表面积: 84.42 Å^2
• 可自由旋转的化学键: 6
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 5
• 质子供体: 1
• Log P: 0.09
• LOG S: -4.76
• 极化表面积: 84.42 Å^2
• 可自由旋转的化学键: 6