1-{[5-(1-cyclopentanecarbonylpiperidin-4-yl)-4-methyl-4H-1,2,4-triazol-3-yl]methyl}-4-methylpiperazine

• ChemBase编号: 504844
• 分子式: C20H34N6O
• 平均质量: 374.52356
• 单一同位素质量: 374.27940974
• SMILES: n1(c(nnc1C1CCN(C(=O)C2CCCC2)CC1)CN1CCN(CC1)C)C
• Canonical SMILES: CN1CCN(CC1)Cc1nnc(n1C)C1CCN(CC1)C(=O)C1CCCC1
• InChI: InChI=1S/C20H34N6O/c1-23-11-13-25(14-12-23)15-18-21-22-19(24(18)2)16-7-9-26(10-8-16)20(27)17-5-3-4-6-17/h16-17H,3-15H2,1-2H3
• InChIKey: OSTQHKFWRVAHBI-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 1-{[5-(1-cyclopentanecarbonylpiperidin-4-yl)-4-methyl-4H-1,2,4-triazol-3-yl]methyl}-4-methylpiperazine
• IUPAC传统名: 1-{[5-(1-cyclopentanecarbonylpiperidin-4-yl)-4-methyl-1,2,4-triazol-3-yl]methyl}-4-methylpiperazine
• 别名: 1-({5-[1-(cyclopentylcarbonyl)piperidin-4-yl]-4-methyl-4H-1,2,4-triazol-3-yl}methyl)-4-methylpiperazine

理论计算性质

JChem

• 质子受体: 5
• 质子供体: 0
• LogD (pH = 5.5): -1.8058149
• LogD (pH = 7.4): -0.0717384
• Log P: 0.48520145
• 摩尔折射率: 109.0849 cm^3
• 极化性: 41.406025 Å^3
• 极化表面积: 57.5 Å^2
• 可自由旋转的化学键: 4
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 5
• 质子供体: 0
• Log P: 0.79
• LOG S: -2.6
• 极化表面积: 57.5 Å^2
• 可自由旋转的化学键: 4