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

• ChemBase编号: 749222
• 分子式: C20H27N3O2S
• 平均质量: 373.51228
• 单一同位素质量: 373.18239812
• SMILES: c1(n(c2c(c1)ccc(c2)OC)C)C(=O)N1CCN(CC1)C1CCSCC1
• Canonical SMILES: COc1ccc2c(c1)n(C)c(c2)C(=O)N1CCN(CC1)C1CCSCC1
• InChI: InChI=1S/C20H27N3O2S/c1-21-18-14-17(25-2)4-3-15(18)13-19(21)20(24)23-9-7-22(8-10-23)16-5-11-26-12-6-16/h3-4,13-14,16H,5-12H2,1-2H3
• InChIKey: AYYGXSHIBLALED-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 6-methoxy-1-methyl-2-[4-(thian-4-yl)piperazine-1-carbonyl]-1H-indole
• IUPAC传统名: 6-methoxy-1-methyl-2-[4-(thian-4-yl)piperazine-1-carbonyl]indole
• 别名: 6-methoxy-1-methyl-2-{[4-(tetrahydro-2H-thiopyran-4-yl)piperazin-1-yl]carbonyl}-1H-indole

理论计算性质

JChem

• 质子受体: 3
• 质子供体: 0
• LogD (pH = 5.5): -0.14637655
• LogD (pH = 7.4): 1.5649964
• Log P: 2.055786
• 摩尔折射率: 107.7569 cm^3
• 极化性: 42.35591 Å^3
• 极化表面积: 37.71 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: 0
• Log P: 1.31
• LOG S: -3.04
• 极化表面积: 37.71 Å^2
• 可自由旋转的化学键: 3