1-{3-[1-(2-methoxyethyl)-1H-imidazol-2-yl]piperidin-1-yl}-2-(pyridin-3-yl)ethan-1-one

• ChemBase编号: 501849
• 分子式: C18H24N4O2
• 平均质量: 328.40876
• 单一同位素质量: 328.18992603
• SMILES: c1(C2CN(C(=O)Cc3cnccc3)CCC2)n(ccn1)CCOC
• Canonical SMILES: COCCn1ccnc1C1CCCN(C1)C(=O)Cc1cccnc1
• InChI: InChI=1S/C18H24N4O2/c1-24-11-10-21-9-7-20-18(21)16-5-3-8-22(14-16)17(23)12-15-4-2-6-19-13-15/h2,4,6-7,9,13,16H,3,5,8,10-12,14H2,1H3
• InChIKey: ARTAHMNHEYEYOW-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 1-{3-[1-(2-methoxyethyl)-1H-imidazol-2-yl]piperidin-1-yl}-2-(pyridin-3-yl)ethan-1-one
• IUPAC传统名: 1-{3-[1-(2-methoxyethyl)imidazol-2-yl]piperidin-1-yl}-2-(pyridin-3-yl)ethanone
• 别名: 3-(2-{3-[1-(2-methoxyethyl)-1H-imidazol-2-yl]piperidin-1-yl}-2-oxoethyl)pyridine

理论计算性质

JChem

• 质子受体: 4
• 质子供体: 0
• LogD (pH = 5.5): -0.09900247
• LogD (pH = 7.4): 0.6116682
• Log P: 0.6406361
• 摩尔折射率: 91.8022 cm^3
• 极化性: 35.346786 Å^3
• 极化表面积: 60.25 Å^2
• 可自由旋转的化学键: 6
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 4
• 质子供体: 0
• Log P: 0.15
• LOG S: -1.73
• 极化表面积: 60.25 Å^2
• 可自由旋转的化学键: 6