2-(2-methoxyphenoxy)-N-{[1-(1H-pyrrole-2-carbonyl)piperidin-3-yl]methyl}acetamide

• ChemBase编号: 751469
• 分子式: C20H25N3O4
• 平均质量: 371.4302
• 单一同位素质量: 371.1845063
• SMILES: N1(C(=O)c2[nH]ccc2)CC(CNC(=O)COc2c(OC)cccc2)CCC1
• Canonical SMILES: COc1ccccc1OCC(=O)NCC1CCCN(C1)C(=O)c1[nH]ccc1
• InChI: InChI=1S/C20H25N3O4/c1-26-17-8-2-3-9-18(17)27-14-19(24)22-12-15-6-5-11-23(13-15)20(25)16-7-4-10-21-16/h2-4,7-10,15,21H,5-6,11-14H2,1H3,(H,22,24)
• InChIKey: STDOVFKVGHWRPG-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 2-(2-methoxyphenoxy)-N-{[1-(1H-pyrrole-2-carbonyl)piperidin-3-yl]methyl}acetamide
• IUPAC传统名: 2-(2-methoxyphenoxy)-N-{[1-(1H-pyrrole-2-carbonyl)piperidin-3-yl]methyl}acetamide
• 别名: 2-(2-methoxyphenoxy)-N-{[1-(1H-pyrrol-2-ylcarbonyl)piperidin-3-yl]methyl}acetamide

理论计算性质

JChem

• Acid pKa: 13.7346735
• 质子受体: 4
• 质子供体: 2
• LogD (pH = 5.5): 1.1625376
• LogD (pH = 7.4): 1.1625375
• Log P: 1.1625377
• 摩尔折射率: 101.5362 cm^3
• 极化性: 38.900085 Å^3
• 极化表面积: 83.66 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: 4
• 质子供体: 2
• Log P: -0.05
• LOG S: -3.17
• 极化表面积: 83.66 Å^2
• 可自由旋转的化学键: 7