3,5-dimethyl-2-{4-[2-(2-methyl-1H-imidazol-1-yl)ethyl]piperidine-1-carbonyl}-1H-indole

• ChemBase编号: 436261
• 分子式: C22H28N4O
• 平均质量: 364.48392
• 单一同位素质量: 364.22631154
• SMILES: c1([nH]c2c(c1C)cc(cc2)C)C(=O)N1CCC(CCn2c(ncc2)C)CC1
• Canonical SMILES: Cc1ccc2c(c1)c(C)c([nH]2)C(=O)N1CCC(CC1)CCn1ccnc1C
• InChI: InChI=1S/C22H28N4O/c1-15-4-5-20-19(14-15)16(2)21(24-20)22(27)26-11-7-18(8-12-26)6-10-25-13-9-23-17(25)3/h4-5,9,13-14,18,24H,6-8,10-12H2,1-3H3
• InChIKey: XMMSCVFBKPQJSW-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 13.748714
• 质子受体: 2
• 质子供体: 1
• LogD (pH = 5.5): 2.1693
• LogD (pH = 7.4): 2.937136
• Log P: 3.182213
• 摩尔折射率: 109.2854 cm^3
• 极化性: 42.166214 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: 1.52
• LOG S: -3.16
• 极化表面积: 53.92 Å^2
• 可自由旋转的化学键: 4