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

• ChemBase编号: 752972
• 分子式: C22H29N5O
• 平均质量: 379.49856
• 单一同位素质量: 379.23721057
• SMILES: c1(C2CN(C(=O)Cc3c[nH]c4c3cccc4)CCC2)n(ccn1)CCN(C)C
• Canonical SMILES: CN(CCn1ccnc1C1CCCN(C1)C(=O)Cc1c[nH]c2c1cccc2)C
• InChI: InChI=1S/C22H29N5O/c1-25(2)12-13-26-11-9-23-22(26)17-6-5-10-27(16-17)21(28)14-18-15-24-20-8-4-3-7-19(18)20/h3-4,7-9,11,15,17,24H,5-6,10,12-14,16H2,1-2H3
• InChIKey: WMVZIDFZBCYWJN-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 1-(3-{1-[2-(dimethylamino)ethyl]-1H-imidazol-2-yl}piperidin-1-yl)-2-(1H-indol-3-yl)ethan-1-one
• IUPAC传统名: 1-(3-{1-[2-(dimethylamino)ethyl]imidazol-2-yl}piperidin-1-yl)-2-(1H-indol-3-yl)ethanone
• 别名: (2-{2-[1-(1H-indol-3-ylacetyl)piperidin-3-yl]-1H-imidazol-1-yl}ethyl)dimethylamine

理论计算性质

JChem

• Acid pKa: 16.057808
• 质子受体: 3
• 质子供体: 1
• LogD (pH = 5.5): -1.462093
• LogD (pH = 7.4): 0.4933812
• Log P: 2.0226905
• 摩尔折射率: 112.0212 cm^3
• 极化性: 44.13778 Å^3
• 极化表面积: 57.16 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: 1.71
• LOG S: -3.43
• 极化表面积: 57.16 Å^2
• 可自由旋转的化学键: 6