ethyl 3-[(3-methoxyphenyl)methyl]-1-[(2-methyl-1H-imidazol-4-yl)methyl]piperidine-3-carboxylate

• ChemBase编号: 562718
• 分子式: C21H29N3O3
• 平均质量: 371.47326
• 单一同位素质量: 371.2208918
• SMILES: C1(C(=O)OCC)(CN(Cc2nc([nH]c2)C)CCC1)Cc1cc(OC)ccc1
• Canonical SMILES: CCOC(=O)C1(CCCN(C1)Cc1c[nH]c(n1)C)Cc1cccc(c1)OC
• InChI: InChI=1S/C21H29N3O3/c1-4-27-20(25)21(12-17-7-5-8-19(11-17)26-3)9-6-10-24(15-21)14-18-13-22-16(2)23-18/h5,7-8,11,13H,4,6,9-10,12,14-15H2,1-3H3,(H,22,23)
• InChIKey: LJTJPYSLVLOVMU-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: ethyl 3-[(3-methoxyphenyl)methyl]-1-[(2-methyl-1H-imidazol-4-yl)methyl]piperidine-3-carboxylate
• IUPAC传统名: ethyl 3-[(3-methoxyphenyl)methyl]-1-[(2-methyl-1H-imidazol-4-yl)methyl]piperidine-3-carboxylate
• 别名: ethyl 3-(3-methoxybenzyl)-1-[(2-methyl-1H-imidazol-4-yl)methyl]-3-piperidinecarboxylate

理论计算性质

JChem

• Acid pKa: 13.442607
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): 0.5091577
• LogD (pH = 7.4): 2.1225476
• Log P: 2.709145
• 摩尔折射率: 104.8798 cm^3
• 极化性: 40.99283 Å^3
• 极化表面积: 67.45 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: 5
• 质子供体: 1
• Log P: 3.45
• LOG S: -2.89
• 极化表面积: 67.45 Å^2
• 可自由旋转的化学键: 5