2-{[1-(2,5-dihydro-1H-pyrrole-2-carbonyl)piperidin-4-yl]oxy}-4-methoxy-N-(2-methoxyethyl)benzamide

• ChemBase编号: 730487
• 分子式: C21H29N3O5
• 平均质量: 403.47206
• 单一同位素质量: 403.21072104
• SMILES: c1(c(cc(cc1)OC)OC1CCN(C(=O)C2NCC=C2)CC1)C(=O)NCCOC
• Canonical SMILES: COc1ccc(c(c1)OC1CCN(CC1)C(=O)C1NCC=C1)C(=O)NCCOC
• InChI: InChI=1S/C21H29N3O5/c1-27-13-10-23-20(25)17-6-5-16(28-2)14-19(17)29-15-7-11-24(12-8-15)21(26)18-4-3-9-22-18/h3-6,14-15,18,22H,7-13H2,1-2H3,(H,23,25)
• InChIKey: XWGWLXSUUHAMBA-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 2-{[1-(2,5-dihydro-1H-pyrrole-2-carbonyl)piperidin-4-yl]oxy}-4-methoxy-N-(2-methoxyethyl)benzamide
• IUPAC传统名: 2-{[1-(2,5-dihydro-1H-pyrrole-2-carbonyl)piperidin-4-yl]oxy}-4-methoxy-N-(2-methoxyethyl)benzamide
• 别名: 2-{[1-(2,5-dihydro-1H-pyrrol-2-ylcarbonyl)piperidin-4-yl]oxy}-4-methoxy-N-(2-methoxyethyl)benzamide

理论计算性质

JChem

• Acid pKa: 14.198498
• 质子受体: 6
• 质子供体: 2
• LogD (pH = 5.5): -3.0775545
• LogD (pH = 7.4): -1.7080802
• Log P: 0.01504217
• 摩尔折射率: 109.9545 cm^3
• 极化性: 42.061474 Å^3
• 极化表面积: 89.13 Å^2
• 可自由旋转的化学键: 8
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 6
• 质子供体: 2
• Log P: 0.9
• LOG S: -2.91
• 极化表面积: 89.13 Å^2
• 可自由旋转的化学键: 8