2-[5-(1-cyclopentanecarbonylpiperidin-4-yl)-3-(2-methoxyethyl)-1H-1,2,4-triazol-1-yl]acetic acid

• ChemBase编号: 646682
• 分子式: C18H28N4O4
• 平均质量: 364.43932
• 单一同位素质量: 364.2110554
• SMILES: n1(c(nc(n1)CCOC)C1CCN(C(=O)C2CCCC2)CC1)CC(=O)O
• Canonical SMILES: COCCc1nc(n(n1)CC(=O)O)C1CCN(CC1)C(=O)C1CCCC1
• InChI: InChI=1S/C18H28N4O4/c1-26-11-8-15-19-17(22(20-15)12-16(23)24)13-6-9-21(10-7-13)18(25)14-4-2-3-5-14/h13-14H,2-12H2,1H3,(H,23,24)
• InChIKey: WZPOQHQOYKSHFY-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 2-[5-(1-cyclopentanecarbonylpiperidin-4-yl)-3-(2-methoxyethyl)-1H-1,2,4-triazol-1-yl]acetic acid
• IUPAC传统名: [5-(1-cyclopentanecarbonylpiperidin-4-yl)-3-(2-methoxyethyl)-1,2,4-triazol-1-yl]acetic acid
• 别名: [5-[1-(cyclopentylcarbonyl)piperidin-4-yl]-3-(2-methoxyethyl)-1H-1,2,4-triazol-1-yl]acetic acid

理论计算性质

JChem

• Acid pKa: 3.6151836
• 质子受体: 6
• 质子供体: 1
• LogD (pH = 5.5): -0.7137759
• LogD (pH = 7.4): -2.2044938
• Log P: 1.1740047
• 摩尔折射率: 107.0367 cm^3
• 极化性: 36.6842 Å^3
• 极化表面积: 97.55 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: 6
• 质子供体: 1
• Log P: 0.79
• LOG S: -2.53
• 极化表面积: 97.55 Å^2
• 可自由旋转的化学键: 7