1-ethyl-5-{[4-(thian-4-yl)piperazin-1-yl]methyl}-1H-indole

• ChemBase编号: 557555
• 分子式: C20H29N3S
• 平均质量: 343.52936
• 单一同位素质量: 343.20821894
• SMILES: n1(c2c(cc1)cc(CN1CCN(C3CCSCC3)CC1)cc2)CC
• Canonical SMILES: CCn1ccc2c1ccc(c2)CN1CCN(CC1)C1CCSCC1
• InChI: InChI=1S/C20H29N3S/c1-2-22-8-5-18-15-17(3-4-20(18)22)16-21-9-11-23(12-10-21)19-6-13-24-14-7-19/h3-5,8,15,19H,2,6-7,9-14,16H2,1H3
• InChIKey: DTEFDLNBLVNWNS-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• 质子受体: 2
• 质子供体: 0
• LogD (pH = 5.5): 0.09953424
• LogD (pH = 7.4): 1.7020108
• Log P: 3.2936685
• 摩尔折射率: 105.8357 cm^3
• 极化性: 42.2897 Å^3
• 极化表面积: 11.41 Å^2
• 可自由旋转的化学键: 4
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 2
• 质子供体: 0
• Log P: 2.86
• LOG S: -3.14
• 极化表面积: 11.41 Å^2
• 可自由旋转的化学键: 4