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

• ChemBase编号: 791753
• 分子式: C16H27N5O2
• 平均质量: 321.41788
• 单一同位素质量: 321.21647513
• SMILES: n1(c(nnc1CN1CCCCC1)C1CN(CC(=O)O)CCC1)C
• Canonical SMILES: OC(=O)CN1CCCC(C1)c1nnc(n1C)CN1CCCCC1
• InChI: InChI=1S/C16H27N5O2/c1-19-14(11-20-7-3-2-4-8-20)17-18-16(19)13-6-5-9-21(10-13)12-15(22)23/h13H,2-12H2,1H3,(H,22,23)
• InChIKey: AYUMUEHOEUHGHY-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 2-{3-[4-methyl-5-(piperidin-1-ylmethyl)-4H-1,2,4-triazol-3-yl]piperidin-1-yl}acetic acid
• IUPAC传统名: {3-[4-methyl-5-(piperidin-1-ylmethyl)-1,2,4-triazol-3-yl]piperidin-1-yl}acetic acid
• 别名: {3-[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: 1.5192051
• 质子受体: 6
• 质子供体: 1
• LogD (pH = 5.5): -3.9443452
• LogD (pH = 7.4): -2.631984
• Log P: -2.5491774
• 摩尔折射率: 90.235 cm^3
• 极化性: 34.0157 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: 1.34
• LOG S: -4.76
• 极化表面积: 74.49 Å^2
• 可自由旋转的化学键: 5