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

• ChemBase编号: 546194
• 分子式: C20H27N3O3
• 平均质量: 357.44668
• 单一同位素质量: 357.20524174
• SMILES: C1(C(=O)OCC)(CN(Cc2nc[nH]c2)CCC1)Cc1cc(OC)ccc1
• Canonical SMILES: CCOC(=O)C1(CCCN(C1)Cc1c[nH]cn1)Cc1cccc(c1)OC
• InChI: InChI=1S/C20H27N3O3/c1-3-26-19(24)20(11-16-6-4-7-18(10-16)25-2)8-5-9-23(14-20)13-17-12-21-15-22-17/h4,6-7,10,12,15H,3,5,8-9,11,13-14H2,1-2H3,(H,21,22)
• InChIKey: XPUSNCZDPSHQRE-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 12.90864
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): 0.53144795
• LogD (pH = 7.4): 2.0945673
• Log P: 2.5860803
• 摩尔折射率: 100.4391 cm^3
• 极化性: 39.229366 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: 3.18
• LOG S: -2.06
• 极化表面积: 67.45 Å^2
• 可自由旋转的化学键: 5