(2-{2-[1-(1H-indole-6-carbonyl)piperidin-3-yl]-1H-imidazol-1-yl}ethyl)dimethylamine

• ChemBase编号: 581133
• 分子式: C21H27N5O
• 平均质量: 365.47198
• 单一同位素质量: 365.22156051
• SMILES: c1(C2CN(C(=O)c3cc4[nH]ccc4cc3)CCC2)n(ccn1)CCN(C)C
• Canonical SMILES: CN(CCn1ccnc1C1CCCN(C1)C(=O)c1ccc2c(c1)[nH]cc2)C
• InChI: InChI=1S/C21H27N5O/c1-24(2)12-13-25-11-9-23-20(25)18-4-3-10-26(15-18)21(27)17-6-5-16-7-8-22-19(16)14-17/h5-9,11,14,18,22H,3-4,10,12-13,15H2,1-2H3
• InChIKey: NNJIKWHFRGCUGQ-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: (2-{2-[1-(1H-indole-6-carbonyl)piperidin-3-yl]-1H-imidazol-1-yl}ethyl)dimethylamine
• IUPAC传统名: (2-{2-[1-(1H-indole-6-carbonyl)piperidin-3-yl]imidazol-1-yl}ethyl)dimethylamine
• 别名: (2-{2-[1-(1H-indol-6-ylcarbonyl)piperidin-3-yl]-1H-imidazol-1-yl}ethyl)dimethylamine

理论计算性质

JChem

• 质子受体: 3
• 质子供体: 1
• LogD (pH = 5.5): -1.4422567
• LogD (pH = 7.4): 0.5132161
• Log P: 2.042525
• 摩尔折射率: 107.9698 cm^3
• 极化性: 42.076656 Å^3
• 极化表面积: 57.16 Å^2
• 可自由旋转的化学键: 5
• 里宾斯基五规则: true
• Acid pKa: 15.056619

Provided by Chembridge

• 质子受体: 3
• 质子供体: 1
• Log P: 0.7
• LOG S: -2.46
• 极化表面积: 57.16 Å^2
• 可自由旋转的化学键: 5