2-{2-[2-(1H-imidazol-1-yl)ethyl]piperidine-1-carbonyl}-3,5-dimethyl-1H-indole

• ChemBase编号: 640288
• 分子式: C21H26N4O
• 平均质量: 350.45734
• 单一同位素质量: 350.21066147
• SMILES: c1(C(=O)N2C(CCn3cncc3)CCCC2)[nH]c2c(c1C)cc(cc2)C
• Canonical SMILES: Cc1ccc2c(c1)c(C)c([nH]2)C(=O)N1CCCCC1CCn1cncc1
• InChI: InChI=1S/C21H26N4O/c1-15-6-7-19-18(13-15)16(2)20(23-19)21(26)25-10-4-3-5-17(25)8-11-24-12-9-22-14-24/h6-7,9,12-14,17,23H,3-5,8,10-11H2,1-2H3
• InChIKey: SZHLKDWOQIYXFW-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 2-{2-[2-(1H-imidazol-1-yl)ethyl]piperidine-1-carbonyl}-3,5-dimethyl-1H-indole
• IUPAC传统名: 2-{2-[2-(imidazol-1-yl)ethyl]piperidine-1-carbonyl}-3,5-dimethyl-1H-indole
• 别名: 2-({2-[2-(1H-imidazol-1-yl)ethyl]-1-piperidinyl}carbonyl)-3,5-dimethyl-1H-indole

理论计算性质

JChem

• Acid pKa: 13.743094
• 质子受体: 2
• 质子供体: 1
• LogD (pH = 5.5): 2.6610367
• LogD (pH = 7.4): 3.1252089
• Log P: 3.193864
• 摩尔折射率: 104.5943 cm^3
• 极化性: 40.48218 Å^3
• 极化表面积: 53.92 Å^2
• 可自由旋转的化学键: 4
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 2
• 质子供体: 1
• Log P: 1.74
• LOG S: -3.24
• 极化表面积: 53.92 Å^2
• 可自由旋转的化学键: 4