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

• ChemBase编号: 748948
• 分子式: C20H27N3O2S
• 平均质量: 373.51228
• 单一同位素质量: 373.18239812
• SMILES: c1(c(n(c2c1cc(cc2)O)C)C)C(=O)N1CCN(CC1)C1CCSCC1
• Canonical SMILES: O=C(c1c2cc(O)ccc2n(c1C)C)N1CCN(CC1)C1CCSCC1
• InChI: InChI=1S/C20H27N3O2S/c1-14-19(17-13-16(24)3-4-18(17)21(14)2)20(25)23-9-7-22(8-10-23)15-5-11-26-12-6-15/h3-4,13,15,24H,5-12H2,1-2H3
• InChIKey: ASZMLSWWJAEPOV-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 9.511097
• 质子受体: 3
• 质子供体: 1
• LogD (pH = 5.5): -0.20464875
• LogD (pH = 7.4): 1.5461264
• Log P: 2.0360308
• 摩尔折射率: 108.5468 cm^3
• 极化性: 42.20349 Å^3
• 极化表面积: 48.71 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: 3
• 质子供体: 1
• Log P: 1.48
• LOG S: -2.61
• 极化表面积: 48.71 Å^2
• 可自由旋转的化学键: 2