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

• ChemBase编号: 384640
• 分子式: C20H27N3OS
• 平均质量: 357.51288
• 单一同位素质量: 357.1874835
• SMILES: c12c(c([nH]c1ccc(C(=O)N1CCN(CC1)C1CCSCC1)c2)C)C
• Canonical SMILES: O=C(c1ccc2c(c1)c(C)c([nH]2)C)N1CCN(CC1)C1CCSCC1
• InChI: InChI=1S/C20H27N3OS/c1-14-15(2)21-19-4-3-16(13-18(14)19)20(24)23-9-7-22(8-10-23)17-5-11-25-12-6-17/h3-4,13,17,21H,5-12H2,1-2H3
• InChIKey: BWSAVSIALXKFAJ-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 17.125568
• 质子受体: 2
• 质子供体: 1
• LogD (pH = 5.5): 0.583422
• LogD (pH = 7.4): 2.2939925
• Log P: 2.7827628
• 摩尔折射率: 106.7104 cm^3
• 极化性: 41.614136 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: 2.28
• LOG S: -3.75
• 极化表面积: 39.34 Å^2
• 可自由旋转的化学键: 2