5-chloro-2-[4-(1-ethyl-1H-imidazol-2-yl)piperidine-1-carbonyl]-3-methyl-1H-indole

• ChemBase编号: 624286
• 分子式: C20H23ClN4O
• 平均质量: 370.87582
• 单一同位素质量: 370.15603906
• SMILES: c1([nH]c2c(c1C)cc(cc2)Cl)C(=O)N1CCC(c2n(ccn2)CC)CC1
• Canonical SMILES: CCn1ccnc1C1CCN(CC1)C(=O)c1[nH]c2c(c1C)cc(cc2)Cl
• InChI: InChI=1S/C20H23ClN4O/c1-3-24-11-8-22-19(24)14-6-9-25(10-7-14)20(26)18-13(2)16-12-15(21)4-5-17(16)23-18/h4-5,8,11-12,14,23H,3,6-7,9-10H2,1-2H3
• InChIKey: QJGKASOXXFKFNK-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 5-chloro-2-[4-(1-ethyl-1H-imidazol-2-yl)piperidine-1-carbonyl]-3-methyl-1H-indole
• IUPAC传统名: 5-chloro-2-[4-(1-ethylimidazol-2-yl)piperidine-1-carbonyl]-3-methyl-1H-indole
• 别名: 5-chloro-2-{[4-(1-ethyl-1H-imidazol-2-yl)-1-piperidinyl]carbonyl}-3-methyl-1H-indole

理论计算性质

JChem

• 可自由旋转的化学键: 3
• 里宾斯基五规则: true
• Acid pKa: 13.404074
• 质子受体: 2
• 质子供体: 1
• LogD (pH = 5.5): 2.579742
• LogD (pH = 7.4): 3.231447
• Log P: 3.2622483
• 摩尔折射率: 104.5768 cm^3
• 极化性: 40.48472 Å^3
• 极化表面积: 53.92 Å^2

Provided by Chembridge

• 可自由旋转的化学键: 3
• 质子受体: 2
• 质子供体: 1
• Log P: 1.91
• LOG S: -3.54
• 极化表面积: 53.92 Å^2