2-({2-[(1-cyclopropanecarbonylpiperidin-4-yl)oxy]-5-methoxyphenyl}formamido)acetamide

• ChemBase编号: 831792
• 分子式: C19H25N3O5
• 平均质量: 375.4189
• 单一同位素质量: 375.17942092
• SMILES: c1(C(=O)NCC(=O)N)c(OC2CCN(C(=O)C3CC3)CC2)ccc(c1)OC
• Canonical SMILES: COc1ccc(c(c1)C(=O)NCC(=O)N)OC1CCN(CC1)C(=O)C1CC1
• InChI: InChI=1S/C19H25N3O5/c1-26-14-4-5-16(15(10-14)18(24)21-11-17(20)23)27-13-6-8-22(9-7-13)19(25)12-2-3-12/h4-5,10,12-13H,2-3,6-9,11H2,1H3,(H2,20,23)(H,21,24)
• InChIKey: IHUNIBQMGAESHE-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 2-({2-[(1-cyclopropanecarbonylpiperidin-4-yl)oxy]-5-methoxyphenyl}formamido)acetamide
• IUPAC传统名: 2-({2-[(1-cyclopropanecarbonylpiperidin-4-yl)oxy]-5-methoxyphenyl}formamido)acetamide
• 别名: N-(2-amino-2-oxoethyl)-2-{[1-(cyclopropylcarbonyl)piperidin-4-yl]oxy}-5-methoxybenzamide (non-preferred name)

理论计算性质

JChem

• Acid pKa: 13.653055
• 质子受体: 5
• 质子供体: 2
• LogD (pH = 5.5): -0.5632432
• LogD (pH = 7.4): -0.5632432
• Log P: -0.563243
• 摩尔折射率: 97.9878 cm^3
• 极化性: 37.655888 Å^3
• 极化表面积: 110.96 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: 2
• Log P: -0.21
• LOG S: -3.07
• 极化表面积: 110.96 Å^2
• 可自由旋转的化学键: 7