2-{4-[4-methyl-5-(piperidin-1-ylmethyl)-4H-1,2,4-triazol-3-yl]piperidin-1-yl}acetic acid

• ChemBase编号: 673599
• 分子式: C16H27N5O2
• 平均质量: 321.41788
• 单一同位素质量: 321.21647513
• SMILES: n1(c(nnc1C1CCN(CC(=O)O)CC1)CN1CCCCC1)C
• Canonical SMILES: OC(=O)CN1CCC(CC1)c1nnc(n1C)CN1CCCCC1
• InChI: InChI=1S/C16H27N5O2/c1-19-14(11-20-7-3-2-4-8-20)17-18-16(19)13-5-9-21(10-6-13)12-15(22)23/h13H,2-12H2,1H3,(H,22,23)
• InChIKey: QSQDULHQOJEAGH-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 0.7754097
• 质子受体: 6
• 质子供体: 1
• LogD (pH = 5.5): -4.12148
• LogD (pH = 7.4): -2.794812
• Log P: -2.71379
• 摩尔折射率: 90.389 cm^3
• 极化性: 34.015995 Å^3
• 极化表面积: 74.49 Å^2
• 可自由旋转的化学键: 5
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 6
• 质子供体: 1
• Log P: 1.12
• LOG S: -4.57
• 极化表面积: 74.49 Å^2
• 可自由旋转的化学键: 5