ethyl 2-{1-[3-(3-chloro-1H-1,2,4-triazol-5-yl)propanoyl]piperidin-2-yl}acetate

• ChemBase编号: 714606
• 分子式: C14H21ClN4O3
• 平均质量: 328.79454
• 单一同位素质量: 328.13021823
• SMILES: n1c(n[nH]c1CCC(=O)N1C(CC(=O)OCC)CCCC1)Cl
• Canonical SMILES: CCOC(=O)CC1CCCCN1C(=O)CCc1[nH]nc(n1)Cl
• InChI: InChI=1S/C14H21ClN4O3/c1-2-22-13(21)9-10-5-3-4-8-19(10)12(20)7-6-11-16-14(15)18-17-11/h10H,2-9H2,1H3,(H,16,17,18)
• InChIKey: GTUKDRQACRMUEV-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: ethyl 2-{1-[3-(3-chloro-1H-1,2,4-triazol-5-yl)propanoyl]piperidin-2-yl}acetate
• IUPAC传统名: ethyl 2-{1-[3-(5-chloro-2H-1,2,4-triazol-3-yl)propanoyl]piperidin-2-yl}acetate
• 别名: ethyl {1-[3-(3-chloro-1H-1,2,4-triazol-5-yl)propanoyl]-2-piperidinyl}acetate

理论计算性质

JChem

• Acid pKa: 8.375558
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): 1.2150643
• LogD (pH = 7.4): 1.1730782
• Log P: 1.2156287
• 摩尔折射率: 83.4816 cm^3
• 极化性: 31.735453 Å^3
• 极化表面积: 88.18 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: 5
• 质子供体: 1
• Log P: 1.74
• LOG S: -3.08
• 极化表面积: 88.18 Å^2
• 可自由旋转的化学键: 7