1-[(2E)-2-methyl-3-phenylprop-2-en-1-yl]-4-[4-methyl-5-(pyrrolidin-1-ylmethyl)-4H-1,2,4-triazol-3-yl]piperidine

• ChemBase编号: 825828
• 分子式: C23H33N5
• 平均质量: 379.54162
• 单一同位素质量: 379.27359608
• SMILES: n1(c(nnc1C1CCN(C/C(=C/c2ccccc2)/C)CC1)CN1CCCC1)C
• Canonical SMILES: C/C(=C\c1ccccc1)/CN1CCC(CC1)c1nnc(n1C)CN1CCCC1
• InChI: InChI=1S/C23H33N5/c1-19(16-20-8-4-3-5-9-20)17-28-14-10-21(11-15-28)23-25-24-22(26(23)2)18-27-12-6-7-13-27/h3-5,8-9,16,21H,6-7,10-15,17-18H2,1-2H3/b19-16+
• InChIKey: HGFXZFZFOPSCJG-KNTRCKAVSA-N

名称和登记号

名称

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

理论计算性质

JChem

• 质子受体: 4
• 质子供体: 0
• LogD (pH = 5.5): -1.8152708
• LogD (pH = 7.4): 1.3112762
• Log P: 2.7258015
• 摩尔折射率: 118.9166 cm^3
• 极化性: 44.77462 Å^3
• 极化表面积: 37.19 Å^2
• 可自由旋转的化学键: 6
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 4
• 质子供体: 0
• Log P: 3.62
• LOG S: -4.05
• 极化表面积: 37.19 Å^2
• 可自由旋转的化学键: 6