ethyl 1-{[1-(5-chloropyridin-2-yl)-1H-pyrrol-2-yl]methyl}-3-(2-methoxyethyl)piperidine-3-carboxylate

• ChemBase编号: 603477
• 分子式: C21H28ClN3O3
• 平均质量: 405.91832
• 单一同位素质量: 405.18191945
• SMILES: n1(c(CN2CC(C(=O)OCC)(CCC2)CCOC)ccc1)c1ncc(cc1)Cl
• Canonical SMILES: COCCC1(CCCN(C1)Cc1cccn1c1ccc(cn1)Cl)C(=O)OCC
• InChI: InChI=1S/C21H28ClN3O3/c1-3-28-20(26)21(10-13-27-2)9-5-11-24(16-21)15-18-6-4-12-25(18)19-8-7-17(22)14-23-19/h4,6-8,12,14H,3,5,9-11,13,15-16H2,1-2H3
• InChIKey: XISGKDPRTZVVOW-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: ethyl 1-{[1-(5-chloropyridin-2-yl)-1H-pyrrol-2-yl]methyl}-3-(2-methoxyethyl)piperidine-3-carboxylate
• IUPAC传统名: ethyl 1-{[1-(5-chloropyridin-2-yl)pyrrol-2-yl]methyl}-3-(2-methoxyethyl)piperidine-3-carboxylate
• 别名: ethyl 1-{[1-(5-chloro-2-pyridinyl)-1H-pyrrol-2-yl]methyl}-3-(2-methoxyethyl)-3-piperidinecarboxylate

理论计算性质

JChem

• 质子受体: 4
• 质子供体: 0
• LogD (pH = 5.5): 0.84596354
• LogD (pH = 7.4): 2.5983872
• Log P: 3.715743
• 摩尔折射率: 120.7195 cm^3
• 极化性: 42.972855 Å^3
• 极化表面积: 56.59 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: 6
• 质子供体: 0
• Log P: 4.11
• LOG S: -3.42
• 极化表面积: 56.59 Å^2
• 可自由旋转的化学键: 6