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

• ChemBase编号: 497706
• 分子式: C22H31N3O3
• 平均质量: 385.49984
• 单一同位素质量: 385.23654187
• SMILES: C1(C(=O)OCC)(CN(Cc2n(ccn2)CC)CCC1)Cc1cc(OC)ccc1
• Canonical SMILES: CCOC(=O)C1(CCCN(C1)Cc1nccn1CC)Cc1cccc(c1)OC
• InChI: InChI=1S/C22H31N3O3/c1-4-25-13-11-23-20(25)16-24-12-7-10-22(17-24,21(26)28-5-2)15-18-8-6-9-19(14-18)27-3/h6,8-9,11,13-14H,4-5,7,10,12,15-17H2,1-3H3
• InChIKey: QRLBNTRWGGBHSH-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• 质子受体: 4
• 质子供体: 0
• LogD (pH = 5.5): 1.2849596
• LogD (pH = 7.4): 2.816806
• Log P: 3.158259
• 摩尔折射率: 109.9336 cm^3
• 极化性: 42.83101 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: 3.73
• LOG S: -2.86
• 极化表面积: 56.59 Å^2
• 可自由旋转的化学键: 5