ethyl 4-[({1-[2-(4-fluorophenyl)ethyl]piperidin-4-yl}methyl)(methyl)carbamoyl]-3,5-dimethyl-1H-pyrrole-2-carboxylate

• ChemBase编号: 425076
• 分子式: C25H34FN3O3
• 平均质量: 443.5541632
• 单一同位素质量: 443.25842018
• SMILES: c1(c(c([nH]c1C)C(=O)OCC)C)C(=O)N(CC1CCN(CCc2ccc(F)cc2)CC1)C
• Canonical SMILES: CCOC(=O)c1[nH]c(c(c1C)C(=O)N(CC1CCN(CC1)CCc1ccc(cc1)F)C)C
• InChI: InChI=1S/C25H34FN3O3/c1-5-32-25(31)23-17(2)22(18(3)27-23)24(30)28(4)16-20-11-14-29(15-12-20)13-10-19-6-8-21(26)9-7-19/h6-9,20,27H,5,10-16H2,1-4H3
• InChIKey: PIJOZMQJUOKIOH-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: ethyl 4-[({1-[2-(4-fluorophenyl)ethyl]piperidin-4-yl}methyl)(methyl)carbamoyl]-3,5-dimethyl-1H-pyrrole-2-carboxylate
• IUPAC传统名: ethyl 4-[({1-[2-(4-fluorophenyl)ethyl]piperidin-4-yl}methyl)(methyl)carbamoyl]-3,5-dimethyl-1H-pyrrole-2-carboxylate
• 别名: ethyl 4-{[({1-[2-(4-fluorophenyl)ethyl]-4-piperidinyl}methyl)(methyl)amino]carbonyl}-3,5-dimethyl-1H-pyrrole-2-carboxylate

理论计算性质

JChem

• Acid pKa: 11.19096
• 质子受体: 3
• 质子供体: 1
• LogD (pH = 5.5): 0.8151495
• LogD (pH = 7.4): 2.4331925
• Log P: 3.9876342
• 摩尔折射率: 126.384 cm^3
• 极化性: 47.22674 Å^3
• 极化表面积: 65.64 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: 4
• 质子供体: 1
• Log P: 4.05
• LOG S: -6.89
• 极化表面积: 65.64 Å^2
• 可自由旋转的化学键: 7