1-({1-[2-(azocan-1-yl)acetyl]piperidin-3-yl}methyl)-1H-1,2,3-triazole-4-carboxylic acid

• ChemBase编号: 531164
• 分子式: C18H29N5O3
• 平均质量: 363.45456
• 单一同位素质量: 363.22703981
• SMILES: c1(nnn(c1)CC1CN(C(=O)CN2CCCCCCC2)CCC1)C(=O)O
• Canonical SMILES: O=C(N1CCCC(C1)Cn1nnc(c1)C(=O)O)CN1CCCCCCC1
• InChI: InChI=1S/C18H29N5O3/c24-17(14-21-8-4-2-1-3-5-9-21)22-10-6-7-15(11-22)12-23-13-16(18(25)26)19-20-23/h13,15H,1-12,14H2,(H,25,26)
• InChIKey: ZXLSXBGJCRYEJP-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 1-({1-[2-(azocan-1-yl)acetyl]piperidin-3-yl}methyl)-1H-1,2,3-triazole-4-carboxylic acid
• IUPAC传统名: 1-({1-[2-(azocan-1-yl)acetyl]piperidin-3-yl}methyl)-1,2,3-triazole-4-carboxylic acid
• 别名: 1-{[1-(azocan-1-ylacetyl)piperidin-3-yl]methyl}-1H-1,2,3-triazole-4-carboxylic acid

理论计算性质

JChem

• Acid pKa: 3.0245564
• 质子受体: 6
• 质子供体: 1
• LogD (pH = 5.5): -1.2811635
• LogD (pH = 7.4): -1.3050585
• Log P: -1.2810593
• 摩尔折射率: 109.4171 cm^3
• 极化性: 37.55337 Å^3
• 极化表面积: 91.56 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: -0.28
• LOG S: -2.92
• 极化表面积: 91.56 Å^2
• 可自由旋转的化学键: 5