1-methyl-6-[4-(2-phenoxyethyl)piperazine-1-carbonyl]-1H-indole

• ChemBase编号: 843804
• 分子式: C22H25N3O2
• 平均质量: 363.4528
• 单一同位素质量: 363.19467706
• SMILES: C(=O)(N1CCN(CC1)CCOc1ccccc1)c1cc2n(ccc2cc1)C
• Canonical SMILES: O=C(c1ccc2c(c1)n(C)cc2)N1CCN(CC1)CCOc1ccccc1
• InChI: InChI=1S/C22H25N3O2/c1-23-10-9-18-7-8-19(17-21(18)23)22(26)25-13-11-24(12-14-25)15-16-27-20-5-3-2-4-6-20/h2-10,17H,11-16H2,1H3
• InChIKey: LEYVNZPCWYCSED-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 1-methyl-6-[4-(2-phenoxyethyl)piperazine-1-carbonyl]-1H-indole
• IUPAC传统名: 1-methyl-6-[4-(2-phenoxyethyl)piperazine-1-carbonyl]indole
• 别名: 1-methyl-6-{[4-(2-phenoxyethyl)-1-piperazinyl]carbonyl}-1H-indole

理论计算性质

JChem

• 质子受体: 3
• 质子供体: 0
• LogD (pH = 5.5): 1.958246
• LogD (pH = 7.4): 3.0216947
• Log P: 3.0848455
• 摩尔折射率: 107.5153 cm^3
• 极化性: 42.27167 Å^3
• 极化表面积: 37.71 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: 3
• 质子供体: 0
• Log P: 2.49
• LOG S: -3.98
• 极化表面积: 37.71 Å^2
• 可自由旋转的化学键: 5