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

• ChemBase编号: 360818
• 分子式: C20H25N3O3
• 平均质量: 355.4308
• 单一同位素质量: 355.18959168
• SMILES: c1(c(c([nH]c1C)C(=O)OCC)C)C(=O)N1CCC(CC1)c1ccncc1
• Canonical SMILES: CCOC(=O)c1[nH]c(c(c1C)C(=O)N1CCC(CC1)c1ccncc1)C
• InChI: InChI=1S/C20H25N3O3/c1-4-26-20(25)18-13(2)17(14(3)22-18)19(24)23-11-7-16(8-12-23)15-5-9-21-10-6-15/h5-6,9-10,16,22H,4,7-8,11-12H2,1-3H3
• InChIKey: SNGXMKOIVNQMFG-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 11.181759
• 质子受体: 3
• 质子供体: 1
• LogD (pH = 5.5): 2.2827656
• LogD (pH = 7.4): 2.396129
• Log P: 2.397908
• 摩尔折射率: 101.1596 cm^3
• 极化性: 37.85331 Å^3
• 极化表面积: 75.29 Å^2
• 可自由旋转的化学键: 5
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 4
• 质子供体: 1
• Log P: 2.19
• LOG S: -2.36
• 极化表面积: 75.29 Å^2
• 可自由旋转的化学键: 5