ethyl 1-(3,5-dimethyl-1H-pyrrole-2-carbonyl)-3-(2-phenoxyethyl)piperidine-3-carboxylate

• ChemBase编号: 687401
• 分子式: C23H30N2O4
• 平均质量: 398.4953
• 单一同位素质量: 398.22055745
• SMILES: c1(C(=O)N2CC(C(=O)OCC)(CCOc3ccccc3)CCC2)c(cc([nH]1)C)C
• Canonical SMILES: CCOC(=O)C1(CCCN(C1)C(=O)c1[nH]c(cc1C)C)CCOc1ccccc1
• InChI: InChI=1S/C23H30N2O4/c1-4-28-22(27)23(12-14-29-19-9-6-5-7-10-19)11-8-13-25(16-23)21(26)20-17(2)15-18(3)24-20/h5-7,9-10,15,24H,4,8,11-14,16H2,1-3H3
• InChIKey: NDIXVUZXTLADNH-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: ethyl 1-(3,5-dimethyl-1H-pyrrole-2-carbonyl)-3-(2-phenoxyethyl)piperidine-3-carboxylate
• IUPAC传统名: ethyl 1-(3,5-dimethyl-1H-pyrrole-2-carbonyl)-3-(2-phenoxyethyl)piperidine-3-carboxylate
• 别名: ethyl 1-[(3,5-dimethyl-1H-pyrrol-2-yl)carbonyl]-3-(2-phenoxyethyl)-3-piperidinecarboxylate

理论计算性质

JChem

• Acid pKa: 15.076632
• 质子受体: 3
• 质子供体: 1
• LogD (pH = 5.5): 3.613882
• LogD (pH = 7.4): 3.6138823
• Log P: 3.6138823
• 摩尔折射率: 112.7932 cm^3
• 极化性: 43.129826 Å^3
• 极化表面积: 71.63 Å^2
• 可自由旋转的化学键: 8
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 4
• 质子供体: 1
• Log P: 4.48
• LOG S: -5.62
• 极化表面积: 71.63 Å^2
• 可自由旋转的化学键: 6