1-{4-[1-(2-methoxyethyl)-1H-imidazol-2-yl]piperidin-1-yl}-2-(1-methyl-1H-indol-3-yl)ethan-1-one

• ChemBase编号: 785420
• 分子式: C22H28N4O2
• 平均质量: 380.48332
• 单一同位素质量: 380.22122616
• SMILES: c1(cn(c2c1cccc2)C)CC(=O)N1CCC(c2n(ccn2)CCOC)CC1
• Canonical SMILES: COCCn1ccnc1C1CCN(CC1)C(=O)Cc1cn(c2c1cccc2)C
• InChI: InChI=1S/C22H28N4O2/c1-24-16-18(19-5-3-4-6-20(19)24)15-21(27)25-10-7-17(8-11-25)22-23-9-12-26(22)13-14-28-2/h3-6,9,12,16-17H,7-8,10-11,13-15H2,1-2H3
• InChIKey: FEHUGPXIMHXBMS-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 1-{4-[1-(2-methoxyethyl)-1H-imidazol-2-yl]piperidin-1-yl}-2-(1-methyl-1H-indol-3-yl)ethan-1-one
• IUPAC传统名: 1-{4-[1-(2-methoxyethyl)imidazol-2-yl]piperidin-1-yl}-2-(1-methylindol-3-yl)ethanone
• 别名: 3-(2-{4-[1-(2-methoxyethyl)-1H-imidazol-2-yl]piperidin-1-yl}-2-oxoethyl)-1-methyl-1H-indole

理论计算性质

Provided by Chembridge

• LOG S: -3.6
• 极化表面积: 52.29 Å^2
• 可自由旋转的化学键: 6
• 质子受体: 3
• 质子供体: 0
• Log P: 1.91

JChem

• 摩尔折射率: 110.0963 cm^3
• 极化性: 43.20603 Å^3
• 极化表面积: 52.29 Å^2
• 可自由旋转的化学键: 6
• 里宾斯基五规则: true
• 质子受体: 3
• 质子供体: 0
• LogD (pH = 5.5): 1.3524247
• LogD (pH = 7.4): 1.9953398
• Log P: 2.0248392