4-[4-ethyl-5-(pyrrolidin-1-ylmethyl)-4H-1,2,4-triazol-3-yl]-1-(2-phenylethyl)piperidine

• ChemBase编号: 617168
• 分子式: C22H33N5
• 平均质量: 367.53092
• 单一同位素质量: 367.27359608
• SMILES: n1(c(nnc1C1CCN(CC1)CCc1ccccc1)CN1CCCC1)CC
• Canonical SMILES: CCn1c(nnc1C1CCN(CC1)CCc1ccccc1)CN1CCCC1
• InChI: InChI=1S/C22H33N5/c1-2-27-21(18-26-13-6-7-14-26)23-24-22(27)20-11-16-25(17-12-20)15-10-19-8-4-3-5-9-19/h3-5,8-9,20H,2,6-7,10-18H2,1H3
• InChIKey: UVKAEXWCONBBHY-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 4-[4-ethyl-5-(pyrrolidin-1-ylmethyl)-4H-1,2,4-triazol-3-yl]-1-(2-phenylethyl)piperidine
• IUPAC传统名: 4-[4-ethyl-5-(pyrrolidin-1-ylmethyl)-1,2,4-triazol-3-yl]-1-(2-phenylethyl)piperidine
• 别名: 4-[4-ethyl-5-(pyrrolidin-1-ylmethyl)-4H-1,2,4-triazol-3-yl]-1-(2-phenylethyl)piperidine

理论计算性质

JChem

• 质子受体: 4
• 质子供体: 0
• LogD (pH = 5.5): -2.3039804
• LogD (pH = 7.4): 0.6629638
• Log P: 2.5179937
• 摩尔折射率: 113.8196 cm^3
• 极化性: 43.01301 Å^3
• 极化表面积: 37.19 Å^2
• 可自由旋转的化学键: 7
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 4
• 质子供体: 0
• Log P: 3.4
• LOG S: -3.77
• 极化表面积: 37.19 Å^2
• 可自由旋转的化学键: 7