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

• ChemBase编号: 351617
• 分子式: C25H34FN3O3
• 平均质量: 443.5541632
• 单一同位素质量: 443.25842018
• SMILES: c1(c(c(c([nH]1)C)C(=O)OCC)C)C(=O)N(CC1CN(CCc2ccc(F)cc2)CCC1)C
• Canonical SMILES: CCOC(=O)c1c(C)[nH]c(c1C)C(=O)N(CC1CCCN(C1)CCc1ccc(cc1)F)C
• InChI: InChI=1S/C25H34FN3O3/c1-5-32-25(31)22-17(2)23(27-18(22)3)24(30)28(4)15-20-7-6-13-29(16-20)14-12-19-8-10-21(26)11-9-19/h8-11,20,27H,5-7,12-16H2,1-4H3
• InChIKey: LDCHYRCWXAJAKN-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 11.103816
• 质子受体: 3
• 质子供体: 1
• LogD (pH = 5.5): 0.79632205
• LogD (pH = 7.4): 2.3574617
• Log P: 4.029191
• 摩尔折射率: 126.2852 cm^3
• 极化性: 47.22702 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: -6.39
• 极化表面积: 65.64 Å^2
• 可自由旋转的化学键: 7