1-({1-[5-(ethoxycarbonyl)pyridin-2-yl]piperidin-3-yl}methyl)-1H-1,2,3-triazole-4-carboxylic acid

• ChemBase编号: 603718
• 分子式: C17H21N5O4
• 平均质量: 359.37974
• 单一同位素质量: 359.15935418
• SMILES: c1(nnn(c1)CC1CN(c2ncc(C(=O)OCC)cc2)CCC1)C(=O)O
• Canonical SMILES: CCOC(=O)c1ccc(nc1)N1CCCC(C1)Cn1nnc(c1)C(=O)O
• InChI: InChI=1S/C17H21N5O4/c1-2-26-17(25)13-5-6-15(18-8-13)21-7-3-4-12(9-21)10-22-11-14(16(23)24)19-20-22/h5-6,8,11-12H,2-4,7,9-10H2,1H3,(H,23,24)
• InChIKey: WNJADZOSBWIZNK-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 1-({1-[5-(ethoxycarbonyl)pyridin-2-yl]piperidin-3-yl}methyl)-1H-1,2,3-triazole-4-carboxylic acid
• IUPAC传统名: 1-({1-[5-(ethoxycarbonyl)pyridin-2-yl]piperidin-3-yl}methyl)-1,2,3-triazole-4-carboxylic acid
• 别名: 1-({1-[5-(ethoxycarbonyl)pyridin-2-yl]piperidin-3-yl}methyl)-1H-1,2,3-triazole-4-carboxylic acid

理论计算性质

JChem

• Acid pKa: 3.010873
• 质子受体: 7
• 质子供体: 1
• LogD (pH = 5.5): -0.07225906
• LogD (pH = 7.4): -1.2202594
• Log P: 0.7992263
• 摩尔折射率: 105.8019 cm^3
• 极化性: 35.05408 Å^3
• 极化表面积: 110.44 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: 7
• 质子供体: 1
• Log P: 1.74
• LOG S: -3.31
• 极化表面积: 110.44 Å^2
• 可自由旋转的化学键: 7