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

• ChemBase编号: 563205
• 分子式: C20H27N3OS
• 平均质量: 357.51288
• 单一同位素质量: 357.1874835
• SMILES: c1([nH]c2c(c1C)cc(cc2)C)C(=O)N1CCN(CC1)C1CCSCC1
• Canonical SMILES: Cc1ccc2c(c1)c(C)c([nH]2)C(=O)N1CCN(CC1)C1CCSCC1
• InChI: InChI=1S/C20H27N3OS/c1-14-3-4-18-17(13-14)15(2)19(21-18)20(24)23-9-7-22(8-10-23)16-5-11-25-12-6-16/h3-4,13,16,21H,5-12H2,1-2H3
• InChIKey: QMNZFRSAHNNKPA-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 13.745243
• 质子受体: 2
• 质子供体: 1
• LogD (pH = 5.5): 0.77473783
• LogD (pH = 7.4): 2.4968648
• Log P: 3.016624
• 摩尔折射率: 106.4794 cm^3
• 极化性: 41.623016 Å^3
• 极化表面积: 39.34 Å^2
• 可自由旋转的化学键: 2
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 2
• 质子供体: 1
• Log P: 1.91
• LOG S: -3.44
• 极化表面积: 39.34 Å^2
• 可自由旋转的化学键: 2