2-methoxy-N-{1-[1-(3-methyl-5,6-dihydro-1,4-dioxine-2-carbonyl)piperidin-4-yl]-1H-pyrazol-5-yl}benzamide

• ChemBase编号: 626318
• 分子式: C22H26N4O5
• 平均质量: 426.46564
• 单一同位素质量: 426.19031995
• SMILES: C1(=C(OCCO1)C)C(=O)N1CCC(n2c(NC(=O)c3c(OC)cccc3)ccn2)CC1
• Canonical SMILES: COc1ccccc1C(=O)Nc1ccnn1C1CCN(CC1)C(=O)C1=C(C)OCCO1
• InChI: InChI=1S/C22H26N4O5/c1-15-20(31-14-13-30-15)22(28)25-11-8-16(9-12-25)26-19(7-10-23-26)24-21(27)17-5-3-4-6-18(17)29-2/h3-7,10,16H,8-9,11-14H2,1-2H3,(H,24,27)
• InChIKey: FGMNLWVNQJBFOT-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 2-methoxy-N-{1-[1-(3-methyl-5,6-dihydro-1,4-dioxine-2-carbonyl)piperidin-4-yl]-1H-pyrazol-5-yl}benzamide
• IUPAC传统名: 2-methoxy-N-{2-[1-(3-methyl-5,6-dihydro-1,4-dioxine-2-carbonyl)piperidin-4-yl]pyrazol-3-yl}benzamide
• 别名: 2-methoxy-N-(1-{1-[(3-methyl-5,6-dihydro-1,4-dioxin-2-yl)carbonyl]-4-piperidinyl}-1H-pyrazol-5-yl)benzamide

理论计算性质

JChem

• Acid pKa: 13.291686
• 质子受体: 6
• 质子供体: 1
• LogD (pH = 5.5): 0.4519327
• LogD (pH = 7.4): 0.45200154
• Log P: 0.45200294
• 摩尔折射率: 127.879 cm^3
• 极化性: 43.474117 Å^3
• 极化表面积: 94.92 Å^2
• 可自由旋转的化学键: 5
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 7
• 质子供体: 1
• Log P: 1.62
• LOG S: -5.6
• 极化表面积: 94.92 Å^2
• 可自由旋转的化学键: 4