2-({2-[2-(1H-imidazol-1-yl)ethyl]piperidin-1-yl}methyl)-1-methyl-1H-indole

• ChemBase编号: 330664
• 分子式: C20H26N4
• 平均质量: 322.44724
• 单一同位素质量: 322.21574685
• SMILES: c1(n(c2c(c1)cccc2)C)CN1C(CCn2cncc2)CCCC1
• Canonical SMILES: Cn1c(CN2CCCCC2CCn2cncc2)cc2c1cccc2
• InChI: InChI=1S/C20H26N4/c1-22-19(14-17-6-2-3-8-20(17)22)15-24-11-5-4-7-18(24)9-12-23-13-10-21-16-23/h2-3,6,8,10,13-14,16,18H,4-5,7,9,11-12,15H2,1H3
• InChIKey: ROQJWZKNXGLUGI-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• 质子受体: 2
• 质子供体: 0
• LogD (pH = 5.5): -0.6525668
• LogD (pH = 7.4): 1.0713061
• Log P: 3.0341017
• 摩尔折射率: 99.0795 cm^3
• 极化性: 39.213737 Å^3
• 极化表面积: 25.99 Å^2
• 可自由旋转的化学键: 5
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 2
• 质子供体: 0
• Log P: 2.9
• LOG S: -3.02
• 极化表面积: 25.99 Å^2
• 可自由旋转的化学键: 5