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

• ChemBase编号: 608233
• 分子式: C20H25N3O3
• 平均质量: 355.4308
• 单一同位素质量: 355.18959168
• SMILES: c1(c(c(c([nH]1)C)C(=O)OCC)C)C(=O)N1C(c2ncccc2)CCCC1
• Canonical SMILES: CCOC(=O)c1c(C)[nH]c(c1C)C(=O)N1CCCCC1c1ccccn1
• InChI: InChI=1S/C20H25N3O3/c1-4-26-20(25)17-13(2)18(22-14(17)3)19(24)23-12-8-6-10-16(23)15-9-5-7-11-21-15/h5,7,9,11,16,22H,4,6,8,10,12H2,1-3H3
• InChIKey: WKXCLZXZCBBHRG-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 11.079501
• 质子受体: 3
• 质子供体: 1
• LogD (pH = 5.5): 2.9807224
• LogD (pH = 7.4): 2.9947238
• Log P: 2.994986
• 摩尔折射率: 100.3517 cm^3
• 极化性: 37.85257 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: 1.8
• LOG S: -2.03
• 极化表面积: 75.29 Å^2
• 可自由旋转的化学键: 5