1-[4-(1-ethyl-1H-imidazol-2-yl)piperidin-1-yl]-3-(pyridin-4-yl)propan-1-one

• ChemBase编号: 395779
• 分子式: C18H24N4O
• 平均质量: 312.40936
• 单一同位素质量: 312.19501141
• SMILES: c1(n(ccn1)CC)C1CCN(C(=O)CCc2ccncc2)CC1
• Canonical SMILES: CCn1ccnc1C1CCN(CC1)C(=O)CCc1ccncc1
• InChI: InChI=1S/C18H24N4O/c1-2-21-14-11-20-18(21)16-7-12-22(13-8-16)17(23)4-3-15-5-9-19-10-6-15/h5-6,9-11,14,16H,2-4,7-8,12-13H2,1H3
• InChIKey: CAVBUOPJHQXKHD-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 1-[4-(1-ethyl-1H-imidazol-2-yl)piperidin-1-yl]-3-(pyridin-4-yl)propan-1-one
• IUPAC传统名: 1-[4-(1-ethylimidazol-2-yl)piperidin-1-yl]-3-(pyridin-4-yl)propan-1-one
• 别名: 4-{3-[4-(1-ethyl-1H-imidazol-2-yl)piperidin-1-yl]-3-oxopropyl}pyridine

理论计算性质

JChem

• 质子受体: 3
• 质子供体: 0
• LogD (pH = 5.5): 0.5340086
• LogD (pH = 7.4): 1.3005389
• Log P: 1.3330808
• 摩尔折射率: 90.2623 cm^3
• 极化性: 34.648285 Å^3
• 极化表面积: 51.02 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: 3
• 质子供体: 0
• Log P: 1.13
• LOG S: -1.14
• 极化表面积: 51.02 Å^2
• 可自由旋转的化学键: 5