5-methoxy-3-methyl-2-[4-(thian-4-yl)piperazine-1-carbonyl]-1H-indole

• ChemBase编号: 633945
• 分子式: C20H27N3O2S
• 平均质量: 373.51228
• 单一同位素质量: 373.18239812
• SMILES: c1([nH]c2c(c1C)cc(cc2)OC)C(=O)N1CCN(CC1)C1CCSCC1
• Canonical SMILES: COc1ccc2c(c1)c(C)c([nH]2)C(=O)N1CCN(CC1)C1CCSCC1
• InChI: InChI=1S/C20H27N3O2S/c1-14-17-13-16(25-2)3-4-18(17)21-19(14)20(24)23-9-7-22(8-10-23)15-5-11-26-12-6-15/h3-4,13,15,21H,5-12H2,1-2H3
• InChIKey: TXJZJXLDFZKPCU-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 5-methoxy-3-methyl-2-[4-(thian-4-yl)piperazine-1-carbonyl]-1H-indole
• IUPAC传统名: 5-methoxy-3-methyl-2-[4-(thian-4-yl)piperazine-1-carbonyl]-1H-indole
• 别名: 5-methoxy-3-methyl-2-{[4-(tetrahydro-2H-thiopyran-4-yl)piperazin-1-yl]carbonyl}-1H-indole

理论计算性质

JChem

• Acid pKa: 13.790129
• 质子受体: 3
• 质子供体: 1
• LogD (pH = 5.5): 0.09968551
• LogD (pH = 7.4): 1.8228292
• Log P: 2.3455312
• 摩尔折射率: 107.9014 cm^3
• 极化性: 42.3599 Å^3
• 极化表面积: 48.57 Å^2
• 可自由旋转的化学键: 3
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 3
• 质子供体: 1
• Log P: 1.37
• LOG S: -3.09
• 极化表面积: 48.57 Å^2
• 可自由旋转的化学键: 3