3-[3-(1H-imidazol-2-yl)piperidine-1-carbonyl]-1-methyl-1H-indole

• ChemBase编号: 790530
• 分子式: C18H20N4O
• 平均质量: 308.3776
• 单一同位素质量: 308.16371128
• SMILES: c1(C(=O)N2CC(c3ncc[nH]3)CCC2)cn(c2c1cccc2)C
• Canonical SMILES: O=C(c1cn(c2c1cccc2)C)N1CCCC(C1)c1ncc[nH]1
• InChI: InChI=1S/C18H20N4O/c1-21-12-15(14-6-2-3-7-16(14)21)18(23)22-10-4-5-13(11-22)17-19-8-9-20-17/h2-3,6-9,12-13H,4-5,10-11H2,1H3,(H,19,20)
• InChIKey: CWUGHNFFHFKODN-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 12.868147
• 质子受体: 2
• 质子供体: 1
• LogD (pH = 5.5): 1.2678614
• LogD (pH = 7.4): 1.9811544
• Log P: 2.0238807
• 摩尔折射率: 89.9507 cm^3
• 极化性: 35.024227 Å^3
• 极化表面积: 53.92 Å^2
• 可自由旋转的化学键: 2
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 2
• 质子供体: 1
• Log P: 0.71
• LOG S: -2.06
• 极化表面积: 53.92 Å^2
• 可自由旋转的化学键: 2