2-[1-(furan-3-ylmethyl)-4-(1-methyl-1H-indole-6-carbonyl)piperazin-2-yl]ethan-1-ol

• ChemBase编号: 689162
• 分子式: C21H25N3O3
• 平均质量: 367.4415
• 单一同位素质量: 367.18959168
• SMILES: N1(C(=O)c2cc3n(ccc3cc2)C)CC(N(Cc2cocc2)CC1)CCO
• Canonical SMILES: OCCC1CN(CCN1Cc1cocc1)C(=O)c1ccc2c(c1)n(C)cc2
• InChI: InChI=1S/C21H25N3O3/c1-22-7-4-17-2-3-18(12-20(17)22)21(26)24-9-8-23(19(14-24)5-10-25)13-16-6-11-27-15-16/h2-4,6-7,11-12,15,19,25H,5,8-10,13-14H2,1H3
• InChIKey: DLJNFVBOPWQKFJ-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 2-[1-(furan-3-ylmethyl)-4-(1-methyl-1H-indole-6-carbonyl)piperazin-2-yl]ethan-1-ol
• IUPAC传统名: 2-[1-(furan-3-ylmethyl)-4-(1-methylindole-6-carbonyl)piperazin-2-yl]ethanol
• 别名: 2-{1-(3-furylmethyl)-4-[(1-methyl-1H-indol-6-yl)carbonyl]-2-piperazinyl}ethanol

理论计算性质

JChem

• Acid pKa: 15.921721
• 质子受体: 3
• 质子供体: 1
• LogD (pH = 5.5): 0.7486612
• LogD (pH = 7.4): 1.6899177
• Log P: 1.7351394
• 摩尔折射率: 104.917 cm^3
• 极化性: 40.8879 Å^3
• 极化表面积: 61.85 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: 4
• 质子供体: 1
• Log P: 0.86
• LOG S: -2.61
• 极化表面积: 61.85 Å^2
• 可自由旋转的化学键: 5