ethyl 2-{1-[3-(2-ethyl-1H-imidazol-1-yl)propanoyl]piperidin-2-yl}acetate

• ChemBase编号: 758429
• 分子式: C17H27N3O3
• 平均质量: 321.41458
• 单一同位素质量: 321.20524174
• SMILES: N1(C(=O)CCn2c(ncc2)CC)C(CC(=O)OCC)CCCC1
• Canonical SMILES: CCOC(=O)CC1CCCCN1C(=O)CCn1ccnc1CC
• InChI: InChI=1S/C17H27N3O3/c1-3-15-18-9-12-19(15)11-8-16(21)20-10-6-5-7-14(20)13-17(22)23-4-2/h9,12,14H,3-8,10-11,13H2,1-2H3
• InChIKey: LCJRALXENDYGOP-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: ethyl 2-{1-[3-(2-ethyl-1H-imidazol-1-yl)propanoyl]piperidin-2-yl}acetate
• IUPAC传统名: ethyl 2-{1-[3-(2-ethylimidazol-1-yl)propanoyl]piperidin-2-yl}acetate
• 别名: ethyl {1-[3-(2-ethyl-1H-imidazol-1-yl)propanoyl]-2-piperidinyl}acetate

理论计算性质

JChem

• 质子受体: 3
• 质子供体: 0
• LogD (pH = 5.5): 0.39133424
• LogD (pH = 7.4): 1.1883492
• Log P: 1.3852893
• 摩尔折射率: 87.4906 cm^3
• 极化性: 34.113308 Å^3
• 极化表面积: 64.43 Å^2
• 可自由旋转的化学键: 8
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 4
• 质子供体: 0
• Log P: 1.61
• LOG S: -2.92
• 极化表面积: 64.43 Å^2
• 可自由旋转的化学键: 8