ethyl 5-[3-(1H-imidazol-1-ylmethyl)piperidine-1-carbonyl]-2,4-dimethyl-1H-pyrrole-3-carboxylate

• ChemBase编号: 506985
• 分子式: C19H26N4O3
• 平均质量: 358.43474
• 单一同位素质量: 358.20049071
• SMILES: c1(c(c(c([nH]1)C)C(=O)OCC)C)C(=O)N1CC(Cn2cncc2)CCC1
• Canonical SMILES: CCOC(=O)c1c(C)[nH]c(c1C)C(=O)N1CCCC(C1)Cn1cncc1
• InChI: InChI=1S/C19H26N4O3/c1-4-26-19(25)16-13(2)17(21-14(16)3)18(24)23-8-5-6-15(11-23)10-22-9-7-20-12-22/h7,9,12,15,21H,4-6,8,10-11H2,1-3H3
• InChIKey: BTSWWRUMKNFNIX-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: ethyl 5-[3-(1H-imidazol-1-ylmethyl)piperidine-1-carbonyl]-2,4-dimethyl-1H-pyrrole-3-carboxylate
• IUPAC传统名: ethyl 5-[3-(imidazol-1-ylmethyl)piperidine-1-carbonyl]-2,4-dimethyl-1H-pyrrole-3-carboxylate
• 别名: ethyl 5-{[3-(1H-imidazol-1-ylmethyl)-1-piperidinyl]carbonyl}-2,4-dimethyl-1H-pyrrole-3-carboxylate

理论计算性质

JChem

• Acid pKa: 11.09424
• 质子受体: 3
• 质子供体: 1
• LogD (pH = 5.5): 1.2290467
• LogD (pH = 7.4): 1.693182
• Log P: 1.7616371
• 摩尔折射率: 100.6226 cm^3
• 极化性: 37.429775 Å^3
• 极化表面积: 80.22 Å^2
• 可自由旋转的化学键: 6
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 4
• 质子供体: 1
• Log P: 1.02
• LOG S: -2.69
• 极化表面积: 80.22 Å^2
• 可自由旋转的化学键: 6