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

• ChemBase编号: 552186
• 分子式: C22H28N4O2
• 平均质量: 380.48332
• 单一同位素质量: 380.22122616
• SMILES: c1(c([nH]c2c1cccc2)C)CC(=O)N1CC(c2n(ccn2)CCOC)CCC1
• Canonical SMILES: COCCn1ccnc1C1CCCN(C1)C(=O)Cc1c(C)[nH]c2c1cccc2
• InChI: InChI=1S/C22H28N4O2/c1-16-19(18-7-3-4-8-20(18)24-16)14-21(27)26-10-5-6-17(15-26)22-23-9-11-25(22)12-13-28-2/h3-4,7-9,11,17,24H,5-6,10,12-15H2,1-2H3
• InChIKey: ILPNOQFQKOKGDH-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-(2-methyl-1H-indol-3-yl)ethan-1-one
• IUPAC传统名: 1-{3-[1-(2-methoxyethyl)imidazol-2-yl]piperidin-1-yl}-2-(2-methyl-1H-indol-3-yl)ethanone
• 别名: 3-(2-{3-[1-(2-methoxyethyl)-1H-imidazol-2-yl]piperidin-1-yl}-2-oxoethyl)-2-methyl-1H-indole

理论计算性质

JChem

• Acid pKa: 16.26247
• 质子受体: 3
• 质子供体: 1
• LogD (pH = 5.5): 1.4980272
• LogD (pH = 7.4): 2.128811
• Log P: 2.156632
• 摩尔折射率: 110.1953 cm^3
• 极化性: 43.207443 Å^3
• 极化表面积: 63.15 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: 3
• 质子供体: 1
• Log P: 2.02
• LOG S: -3.7
• 极化表面积: 63.15 Å^2
• 可自由旋转的化学键: 6