5-{2-[2-(2-methyl-1H-imidazol-1-yl)ethyl]piperidine-1-carbonyl}isoquinoline

• ChemBase编号: 331994
• 分子式: C21H24N4O
• 平均质量: 348.44146
• 单一同位素质量: 348.19501141
• SMILES: C(=O)(N1C(CCn2c(ncc2)C)CCCC1)c1c2c(cncc2)ccc1
• Canonical SMILES: O=C(c1cccc2c1ccnc2)N1CCCCC1CCn1ccnc1C
• InChI: InChI=1S/C21H24N4O/c1-16-23-11-14-24(16)13-9-18-6-2-3-12-25(18)21(26)20-7-4-5-17-15-22-10-8-19(17)20/h4-5,7-8,10-11,14-15,18H,2-3,6,9,12-13H2,1H3
• InChIKey: IRKIMABYIIJZQS-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• 质子受体: 3
• 质子供体: 0
• LogD (pH = 5.5): 1.0151767
• LogD (pH = 7.4): 1.797989
• Log P: 2.043127
• 摩尔折射率: 102.2819 cm^3
• 极化性: 40.12174 Å^3
• 极化表面积: 51.02 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: 3
• 质子供体: 0
• Log P: 1.08
• LOG S: -2.66
• 极化表面积: 51.02 Å^2
• 可自由旋转的化学键: 4