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

• ChemBase编号: 314725
• 分子式: C23H30N2O4
• 平均质量: 398.4953
• 单一同位素质量: 398.22055745
• SMILES: c1(C(=O)N2CCC(C(=O)OCC)(Cc3ccc(cc3)OC)CC2)c(cc([nH]1)C)C
• Canonical SMILES: CCOC(=O)C1(CCN(CC1)C(=O)c1[nH]c(cc1C)C)Cc1ccc(cc1)OC
• InChI: InChI=1S/C23H30N2O4/c1-5-29-22(27)23(15-18-6-8-19(28-4)9-7-18)10-12-25(13-11-23)21(26)20-16(2)14-17(3)24-20/h6-9,14,24H,5,10-13,15H2,1-4H3
• InChIKey: FHLKJZNZWFZZPW-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: ethyl 1-(3,5-dimethyl-1H-pyrrole-2-carbonyl)-4-[(4-methoxyphenyl)methyl]piperidine-4-carboxylate
• IUPAC传统名: ethyl 1-(3,5-dimethyl-1H-pyrrole-2-carbonyl)-4-[(4-methoxyphenyl)methyl]piperidine-4-carboxylate
• 别名: ethyl 1-[(3,5-dimethyl-1H-pyrrol-2-yl)carbonyl]-4-(4-methoxybenzyl)-4-piperidinecarboxylate

理论计算性质

JChem

• Acid pKa: 15.078029
• 质子受体: 3
• 质子供体: 1
• LogD (pH = 5.5): 3.5366344
• LogD (pH = 7.4): 3.5366344
• Log P: 3.5366344
• 摩尔折射率: 113.3168 cm^3
• 极化性: 43.127136 Å^3
• 极化表面积: 71.63 Å^2
• 可自由旋转的化学键: 7
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 4
• 质子供体: 1
• Log P: 3.21
• LOG S: -5.05
• 极化表面积: 71.63 Å^2
• 可自由旋转的化学键: 4