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

• ChemBase编号: 851447
• 分子式: C26H32N4O3
• 平均质量: 448.55728
• 单一同位素质量: 448.2474409
• SMILES: C1(C(=O)OCC)(CN(Cc2cc(Cn3ncnc3)c(cc2)OC)CCC1)Cc1ccccc1
• Canonical SMILES: CCOC(=O)C1(CCCN(C1)Cc1ccc(c(c1)Cn1cncn1)OC)Cc1ccccc1
• InChI: InChI=1S/C26H32N4O3/c1-3-33-25(31)26(15-21-8-5-4-6-9-21)12-7-13-29(18-26)16-22-10-11-24(32-2)23(14-22)17-30-20-27-19-28-30/h4-6,8-11,14,19-20H,3,7,12-13,15-18H2,1-2H3
• InChIKey: OMVPDXYGXRGOAM-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: ethyl 3-benzyl-1-{[4-methoxy-3-(1H-1,2,4-triazol-1-ylmethyl)phenyl]methyl}piperidine-3-carboxylate
• IUPAC传统名: ethyl 3-benzyl-1-{[4-methoxy-3-(1,2,4-triazol-1-ylmethyl)phenyl]methyl}piperidine-3-carboxylate
• 别名: ethyl 3-benzyl-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: 5
• 质子供体: 0
• LogD (pH = 5.5): 0.9727482
• LogD (pH = 7.4): 2.6314552
• Log P: 4.088892
• 摩尔折射率: 140.6966 cm^3
• 极化性: 49.693634 Å^3
• 极化表面积: 69.48 Å^2
• 可自由旋转的化学键: 10
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 7
• 质子供体: 0
• Log P: 4.72
• LOG S: -3.4
• 极化表面积: 69.48 Å^2
• 可自由旋转的化学键: 7