2-{[1-(2-methoxyacetyl)piperidin-4-yl]oxy}-N-(2-oxopiperidin-3-yl)benzamide

• ChemBase编号: 560204
• 分子式: C20H27N3O5
• 平均质量: 389.44548
• 单一同位素质量: 389.19507098
• SMILES: C(=O)(c1c(OC2CCN(C(=O)COC)CC2)cccc1)NC1C(=O)NCCC1
• Canonical SMILES: COCC(=O)N1CCC(CC1)Oc1ccccc1C(=O)NC1CCCNC1=O
• InChI: InChI=1S/C20H27N3O5/c1-27-13-18(24)23-11-8-14(9-12-23)28-17-7-3-2-5-15(17)19(25)22-16-6-4-10-21-20(16)26/h2-3,5,7,14,16H,4,6,8-13H2,1H3,(H,21,26)(H,22,25)
• InChIKey: CDXCLJCXCHLWLY-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 2-{[1-(2-methoxyacetyl)piperidin-4-yl]oxy}-N-(2-oxopiperidin-3-yl)benzamide
• IUPAC传统名: 2-{[1-(2-methoxyacetyl)piperidin-4-yl]oxy}-N-(2-oxopiperidin-3-yl)benzamide
• 别名: 2-{[1-(methoxyacetyl)piperidin-4-yl]oxy}-N-(2-oxopiperidin-3-yl)benzamide

理论计算性质

JChem

• Acid pKa: 13.617503
• 质子受体: 5
• 质子供体: 2
• LogD (pH = 5.5): -0.5180597
• LogD (pH = 7.4): -0.5180599
• Log P: -0.5180597
• 摩尔折射率: 102.7618 cm^3
• 极化性: 39.50252 Å^3
• 极化表面积: 96.97 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: 2
• Log P: -1.24
• LOG S: -2.29
• 极化表面积: 96.97 Å^2
• 可自由旋转的化学键: 6