ethyl 1-(5-acetyl-2,4-dimethyl-1H-pyrrole-3-carbonyl)-4-(2-phenoxyethyl)piperidine-4-carboxylate

• ChemBase编号: 340860
• 分子式: C25H32N2O5
• 平均质量: 440.53198
• 单一同位素质量: 440.23112213
• SMILES: c1(c(c([nH]c1C)C(=O)C)C)C(=O)N1CCC(C(=O)OCC)(CC1)CCOc1ccccc1
• Canonical SMILES: CCOC(=O)C1(CCOc2ccccc2)CCN(CC1)C(=O)c1c(C)[nH]c(c1C)C(=O)C
• InChI: InChI=1S/C25H32N2O5/c1-5-31-24(30)25(13-16-32-20-9-7-6-8-10-20)11-14-27(15-12-25)23(29)21-17(2)22(19(4)28)26-18(21)3/h6-10,26H,5,11-16H2,1-4H3
• InChIKey: LYXVXSJGYBMGFG-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: ethyl 1-(5-acetyl-2,4-dimethyl-1H-pyrrole-3-carbonyl)-4-(2-phenoxyethyl)piperidine-4-carboxylate
• IUPAC传统名: ethyl 1-(5-acetyl-2,4-dimethyl-1H-pyrrole-3-carbonyl)-4-(2-phenoxyethyl)piperidine-4-carboxylate
• 别名: ethyl 1-[(5-acetyl-2,4-dimethyl-1H-pyrrol-3-yl)carbonyl]-4-(2-phenoxyethyl)-4-piperidinecarboxylate

理论计算性质

JChem

• Acid pKa: 12.471265
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): 3.0156221
• LogD (pH = 7.4): 3.015619
• Log P: 3.0156224
• 摩尔折射率: 123.35 cm^3
• 极化性: 46.882236 Å^3
• 极化表面积: 88.7 Å^2
• 可自由旋转的化学键: 9
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 5
• 质子供体: 1
• Log P: 3.16
• LOG S: -5.53
• 极化表面积: 88.7 Å^2
• 可自由旋转的化学键: 7