ethyl 1-{[4-methoxy-3-(1H-1,2,4-triazol-1-ylmethyl)phenyl]methyl}-3-(2-methoxyethyl)piperidine-3-carboxylate

• ChemBase编号: 856244
• 分子式: C22H32N4O4
• 平均质量: 416.51388
• 单一同位素质量: 416.24235552
• SMILES: C1(C(=O)OCC)(CN(Cc2cc(Cn3ncnc3)c(cc2)OC)CCC1)CCOC
• Canonical SMILES: COCCC1(CCCN(C1)Cc1ccc(c(c1)Cn1cncn1)OC)C(=O)OCC
• InChI: InChI=1S/C22H32N4O4/c1-4-30-21(27)22(9-11-28-2)8-5-10-25(15-22)13-18-6-7-20(29-3)19(12-18)14-26-17-23-16-24-26/h6-7,12,16-17H,4-5,8-11,13-15H2,1-3H3
• InChIKey: FODVKBUECMNSQD-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: ethyl 1-{[4-methoxy-3-(1H-1,2,4-triazol-1-ylmethyl)phenyl]methyl}-3-(2-methoxyethyl)piperidine-3-carboxylate
• IUPAC传统名: ethyl 1-{[4-methoxy-3-(1,2,4-triazol-1-ylmethyl)phenyl]methyl}-3-(2-methoxyethyl)piperidine-3-carboxylate
• 别名: ethyl 3-(2-methoxyethyl)-1-[4-methoxy-3-(1H-1,2,4-triazol-1-ylmethyl)benzyl]-3-piperidinecarboxylate

理论计算性质

JChem

• 质子受体: 6
• 质子供体: 0
• LogD (pH = 5.5): -0.8012011
• LogD (pH = 7.4): 0.92751235
• Log P: 2.1615357
• 摩尔折射率: 127.2815 cm^3
• 极化性: 44.492615 Å^3
• 极化表面积: 78.71 Å^2
• 可自由旋转的化学键: 11
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 8
• 质子供体: 0
• Log P: 2.92
• LOG S: -2.01
• 极化表面积: 78.71 Å^2
• 可自由旋转的化学键: 7