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

• ChemBase编号: 478851
• 分子式: C23H33N5
• 平均质量: 379.54162
• 单一同位素质量: 379.27359608
• SMILES: n1(c(nnc1C1CCN(CC1)CCc1ccccc1)CN1CCCC1)C1CC1
• Canonical SMILES: C1CCN(C1)Cc1nnc(n1C1CC1)C1CCN(CC1)CCc1ccccc1
• InChI: InChI=1S/C23H33N5/c1-2-6-19(7-3-1)10-15-26-16-11-20(12-17-26)23-25-24-22(28(23)21-8-9-21)18-27-13-4-5-14-27/h1-3,6-7,20-21H,4-5,8-18H2
• InChIKey: PEOSSFUZSQKQQA-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 4-[4-cyclopropyl-5-(pyrrolidin-1-ylmethyl)-4H-1,2,4-triazol-3-yl]-1-(2-phenylethyl)piperidine
• IUPAC传统名: 4-[4-cyclopropyl-5-(pyrrolidin-1-ylmethyl)-1,2,4-triazol-3-yl]-1-(2-phenylethyl)piperidine
• 别名: 4-[4-cyclopropyl-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): -2.2012749
• LogD (pH = 7.4): 0.7715078
• Log P: 2.6267502
• 摩尔折射率: 116.2822 cm^3
• 极化性: 44.122948 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: 2.85
• LOG S: -3.39
• 极化表面积: 37.19 Å^2
• 可自由旋转的化学键: 7