3-[(1-cyclopropanecarbonylpiperidin-4-yl)oxy]-N-[2-(1-methyl-1H-pyrazol-4-yl)ethyl]benzamide

• ChemBase编号: 321951
• 分子式: C22H28N4O3
• 平均质量: 396.48272
• 单一同位素质量: 396.21614078
• SMILES: C(=O)(N1CCC(Oc2cc(C(=O)NCCc3cn(nc3)C)ccc2)CC1)C1CC1
• Canonical SMILES: Cn1ncc(c1)CCNC(=O)c1cccc(c1)OC1CCN(CC1)C(=O)C1CC1
• InChI: InChI=1S/C22H28N4O3/c1-25-15-16(14-24-25)7-10-23-21(27)18-3-2-4-20(13-18)29-19-8-11-26(12-9-19)22(28)17-5-6-17/h2-4,13-15,17,19H,5-12H2,1H3,(H,23,27)
• InChIKey: BWANAZSHCIETNQ-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 3-[(1-cyclopropanecarbonylpiperidin-4-yl)oxy]-N-[2-(1-methyl-1H-pyrazol-4-yl)ethyl]benzamide
• IUPAC传统名: 3-[(1-cyclopropanecarbonylpiperidin-4-yl)oxy]-N-[2-(1-methylpyrazol-4-yl)ethyl]benzamide
• 别名: 3-{[1-(cyclopropylcarbonyl)-4-piperidinyl]oxy}-N-[2-(1-methyl-1H-pyrazol-4-yl)ethyl]benzamide

理论计算性质

JChem

• Acid pKa: 14.597218
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): 1.3642796
• LogD (pH = 7.4): 1.3643807
• Log P: 1.364382
• 摩尔折射率: 121.8888 cm^3
• 极化性: 42.023403 Å^3
• 极化表面积: 76.46 Å^2
• 可自由旋转的化学键: 7
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 5
• 质子供体: 1
• Log P: 0.06
• LOG S: -5.29
• 极化表面积: 76.46 Å^2
• 可自由旋转的化学键: 7